#------------------------------------------------------------------------------
#$Date: 2023-03-16 01:59:31 +0200 (Thu, 16 Mar 2023) $
#$Revision: 281899 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/26/7712637.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7712637
loop_
_publ_author_name
'Volostnykh, Marina V.'
'Kirakosyan, Gayane'
'Sinelshchikova, Anna A.'
'Loboda, Polina'
'Dorovatovskii, Pavel'
'Maxim, Mihailov'
'Tsivadze, Aslan Yu'
'Sokolov, Maksim Nailyevich'
'Gorbunova, Yulia G.'
_publ_section_title
;
 Supramolecular Hybrids Based on Ru(II) Porphyrin and Octahedral Mo(II)
 Iodide Cluster
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00251A
_journal_year                    2023
_chemical_formula_moiety
'C246 H168 I8 Mo6 N30 O18 Ru6, 2(C35 H26 N4 O2 Ru), 4(C3 D6 O), 2(C16 H33 N)'
_chemical_formula_sum            'C360 H292 D24 I8 Mo6 N40 O26 Ru8'
_chemical_formula_weight         8042.06
_chemical_name_common            CP6+2
_chemical_properties_physical    Photo-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2023-02-21
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-02-27 deposited with the CCDC.	2023-03-15 downloaded from the CCDC.
;
_cell_angle_alpha                110.2710(10)
_cell_angle_beta                 109.4890(10)
_cell_angle_gamma                99.2040(10)
_cell_formula_units_Z            1
_cell_length_a                   21.1183(7)
_cell_length_b                   22.5011(7)
_cell_length_c                   24.4219(8)
_cell_measurement_reflns_used    4620
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      23.023
_cell_measurement_theta_min      2.314
_cell_volume                     9751.6(6)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX II area-detector diffractometer'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_av_unetI/netI     0.0707
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            164313
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         1.796
_exptl_absorpt_coefficient_mu    1.179
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6112
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0818 before and 0.0588 after correction.
The Ratio of minimum to maximum transmission is 0.8197.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_description       block
_exptl_crystal_F_000             3992
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'heptane, acetone-d6'
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         2.751
_refine_diff_density_min         -1.426
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2009
_refine_ls_number_reflns         35660
_refine_ls_number_restraints     130
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1381
_refine_ls_R_factor_gt           0.0778
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1367P)²+70.8085P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2133
_refine_ls_wR_factor_ref         0.2748
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20442
_reflns_number_total             35660
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00251a2.cif
_cod_data_source_block           mv715lt
_cod_database_code               7712637
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.757
_shelx_estimated_absorpt_t_min   0.650
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 N51-C51 \\sim N51-C61 \\sim N51-C81 \\sim N51-C71
 with sigma of 0.04
 C51-C52 \\sim C52-C53 \\sim C53-C54 \\sim C61-C62 \\sim C62-C63 \\sim C63-C64
\\sim C71-C72 \\sim C72-C73
 \\sim C73-C74 \\sim C81-C82 \\sim C82-C83 \\sim C83-C84
 with sigma of 0.04
 C51-C53 \\sim C52-C54 \\sim C61-C63 \\sim C62-C64 \\sim C71-C73 \\sim C72-C74
\\sim C81-C83 \\sim C82-C84
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C132) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C230) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C231) \\sim Ueq, Uanis(C232) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C8) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
4. Others
 Fixed Sof: O1(0.5) C1(0.5) D1A(0.5) D1B(0.5) D1C(0.5) C6(0.5) C10(0.5)
 D10A(0.5) D10B(0.5) D10C(0.5) O2(0.5) C2(0.5) C17(0.5) D17A(0.5) D17B(0.5)
 D17C(0.5) C18(0.5) D18A(0.5) D18B(0.5) D18C(0.5) O5(0.5) C3(0.5) D3A(0.5)
 D3B(0.5) D3C(0.5) C7(0.5) O15(0.5) C4(0.5) D4A(0.5) D4B(0.5) D4C(0.5) C5(0.5)
 C9(0.5) D9A(0.5) D9B(0.5) D9C(0.5) C8(0.5) D8A(0.5) D8B(0.5) D8C(0.5)
 Fixed X: H41A(0.80018) H41B(0.76946)
 Fixed Y: H41A(0.66619) H41B(0.71728)
 Fixed Z: H41A(0.71928) H41B(0.72789)
5.a Secondary CH2 refined with riding coordinates:
 C51(H51A,H51B), C71(H71A,H71B), C81(H81A,H81B), C52(H52A,H52B), C62(H62A,
 H62B), C61(H61A,H61B), C73(H73A,H73B), C72(H72A,H72B), C63(H63A,H63B),
 C53(H53A,H53B), C83(H83A,H83B), C82(H82A,H82B)
5.b Me refined with riding coordinates:
 C115(H11A,H11B,H11C), C132(H13A,H13B,H13C), C215(H21A,H21B,H21C), C232(H23A,
 H23B,H23C), C315(H31A,H31B,H31C), C332(H33A,H33B,H33C), C415(H41C,H41D,H41E),
 C432(H43A,H43B,H43C), C17(D17A,D17B,D17C), C18(D18A,D18B,D18C), C84(H84A,H84B,
 H84C), C54(H54A,H54B,H54C), C74(H74A,H74B,H74C), C8(D8A,D8B,D8C)
5.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C15(H15), C22(H22), C23(H23), C24(H24),
 C25(H25), C32(H32), C33(H33), C34(H34), C35(H35), C102(H102), C103(H103),
 C105(H105), C107(H107), C108(H108), C112(H112), C113(H113), C116(H116),
 C117(H117), C119(H119), C120(H120), C122(H122), C124(H124), C125(H125),
 C129(H129), C130(H130), C133(H133), C134(H134), C202(H202), C203(H203),
 C205(H205), C207(H207), C208(H208), C212(H212), C213(H213), C216(H216),
 C217(H217), C219(H219), C220(H220), C222(H222), C224(H224), C225(H225),
 C229(H229), C230(H230), C233(H233), C234(H234), C302(H302), C303(H303),
 C305(H305), C307(H307), C308(H308), C312(H312), C313(H313), C316(H316),
 C317(H317), C319(H319), C320(H320), C322(H322), C324(H324), C325(H325),
 C329(H329), C330(H330), C333(H333), C334(H334), C402(H402), C403(H403),
 C405(H405), C407(H407), C408(H408), C412(H412), C413(H413), C416(H416),
 C417(H417), C419(H419), C420(H420), C422(H422), C424(H424), C425(H425),
 C429(H429), C430(H430), C433(H433), C434(H434)
5.d Idealised Me refined as rotating group:
 C1(D1A,D1B,D1C), C10(D10A,D10B,D10C), C3(D3A,D3B,D3C), C4(D4A,D4B,D4C),
 C9(D9A,D9B,D9C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 653 electrons were 
found in a volume of 2231Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
1[C3D6O] per Formula Unit 
which account for 662 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.58722(4) 0.43728(3) 0.40966(4) 0.0524(2) Uani 1 1 d . . . . .
I2 I 0.39506(4) 0.44713(3) 0.34247(3) 0.0513(2) Uani 1 1 d . . . . .
I3 I 0.45504(4) 0.63013(3) 0.47323(3) 0.0521(2) Uani 1 1 d . . . . .
I4 I 0.35201(4) 0.37773(3) 0.45773(4) 0.0512(2) Uani 1 1 d . . . . .
Ru11 Ru 0.37826(5) -0.03598(4) 0.26552(4) 0.0483(2) Uani 1 1 d . . . . .
Ru21 Ru 0.70035(6) 0.76923(5) 0.26329(5) 0.0689(3) Uani 1 1 d . . . . .
Ru31 Ru 0.96978(6) 0.39227(5) 0.73754(5) 0.0682(3) Uani 1 1 d . . . . .
Mo1 Mo 0.47022(4) 0.41179(4) 0.43629(4) 0.0417(2) Uani 1 1 d . . . . .
Mo2 Mo 0.52038(5) 0.53250(4) 0.44385(4) 0.0434(2) Uani 1 1 d . . . . .
Mo3 Mo 0.59279(4) 0.49654(4) 0.53263(4) 0.0430(2) Uani 1 1 d . . . . .
O11 O 0.4387(4) 0.3115(3) 0.3690(4) 0.0520(18) Uani 1 1 d . . . . .
O12 O 0.3348(5) 0.2803(3) 0.2844(4) 0.070(2) Uani 1 1 d . . . . .
O13 O 0.3792(5) -0.1706(4) 0.2599(6) 0.108(4) Uani 1 1 d . . . . .
O21 O 0.5488(4) 0.5723(3) 0.3853(4) 0.0566(19) Uani 1 1 d . . . . .
O22 O 0.5085(6) 0.4906(5) 0.2851(6) 0.114(4) Uani 1 1 d . . . . .
O23 O 0.7745(6) 0.8714(5) 0.2354(5) 0.090(3) Uani 1 1 d . . . . .
O31 O 0.6947(4) 0.4881(3) 0.5684(3) 0.0519(18) Uani 1 1 d . . . . .
O32 O 0.7572(5) 0.5885(3) 0.6481(4) 0.078(3) Uani 1 1 d . . . . .
O33 O 1.0624(5) 0.3255(4) 0.7992(4) 0.083(3) Uani 1 1 d . . . . .
N11 N 0.3803(4) 0.0663(4) 0.2813(4) 0.043(2) Uani 1 1 d . . . . .
N12 N 0.3998(5) -0.0449(4) 0.1878(5) 0.055(2) Uani 1 1 d . . . . .
N13 N 0.2722(5) -0.0666(4) 0.2086(4) 0.048(2) Uani 1 1 d . . . . .
N14 N 0.3559(4) -0.0217(4) 0.3431(4) 0.044(2) Uani 1 1 d . . . . .
N15 N 0.4847(4) 0.0022(4) 0.3227(4) 0.048(2) Uani 1 1 d . . . . .
N21 N 0.6490(6) 0.6943(5) 0.2843(5) 0.077(3) Uani 1 1 d . . . . .
N22 N 0.6029(7) 0.7755(6) 0.2172(6) 0.088(4) Uani 1 1 d . . . . .
N23 N 0.7112(5) 0.8389(5) 0.3495(5) 0.062(3) Uani 1 1 d . . . . .
N24 N 0.7932(6) 0.7579(5) 0.3101(5) 0.067(3) Uani 1 1 d . . . . .
N25 N 0.6856(8) 0.6926(6) 0.1790(5) 0.090(4) Uani 1 1 d . . . . .
N31 N 0.8978(5) 0.4398(4) 0.6967(4) 0.060(3) Uani 1 1 d . . . . .
N32 N 0.9540(8) 0.4297(6) 0.8193(5) 0.084(4) Uani 1 1 d . . . . .
N33 N 0.8847(6) 0.3076(5) 0.6977(4) 0.063(3) Uani 1 1 d . . . . .
N34 N 0.9789(5) 0.3603(5) 0.6521(5) 0.060(3) Uani 1 1 d . . . . .
N35 N 1.0499(7) 0.4803(5) 0.7753(6) 0.078(4) Uani 1 1 d . . . . .
C11 C 0.3786(6) -0.1190(5) 0.2581(6) 0.063(3) Uani 1 1 d . . . . .
C12 C 0.4140(6) 0.1814(4) 0.3552(5) 0.049(3) Uani 1 1 d . . . . .
H12 H 0.437178 0.214499 0.398412 0.058 Uiso 1 1 calc R U . . .
C13 C 0.4099(6) 0.1157(5) 0.3410(5) 0.054(3) Uani 1 1 d . . . . .
H13 H 0.429426 0.104671 0.375884 0.065 Uiso 1 1 calc R U . . .
C14 C 0.3522(6) 0.0838(5) 0.2340(5) 0.056(3) Uani 1 1 d . . . . .
H14 H 0.331941 0.050208 0.190989 0.067 Uiso 1 1 calc R U . . .
C15 C 0.3508(6) 0.1471(5) 0.2434(5) 0.060(3) Uani 1 1 d . . . . .
H15 H 0.327461 0.155958 0.207863 0.072 Uiso 1 1 calc R U . . .
C16 C 0.3836(5) 0.1982(5) 0.3051(5) 0.045(2) Uani 1 1 d . . . . .
C20 C 0.3849(6) 0.2701(5) 0.3192(5) 0.056(3) Uani 1 1 d . . . . .
C21 C 0.7454(7) 0.8328(7) 0.2462(6) 0.070(4) Uani 1 1 d . . . . .
C22 C 0.5617(9) 0.5913(8) 0.2495(7) 0.103(6) Uani 1 1 d . . . . .
H22 H 0.525057 0.552958 0.214864 0.124 Uiso 1 1 calc R U . . .
C23 C 0.5957(10) 0.6397(8) 0.2373(8) 0.110(6) Uani 1 1 d . . . . .
H23 H 0.580857 0.634282 0.194121 0.132 Uiso 1 1 calc R U . . .
C24 C 0.6700(7) 0.6955(7) 0.3436(6) 0.071(4) Uani 1 1 d . . . . .
H24 H 0.711442 0.729955 0.377176 0.085 Uiso 1 1 calc R U . . .
C25 C 0.6357(7) 0.6506(6) 0.3589(6) 0.062(3) Uani 1 1 d . . . . .
H25 H 0.651246 0.656913 0.402352 0.074 Uiso 1 1 calc R U . . .
C26 C 0.5810(7) 0.5986(7) 0.3131(7) 0.078(4) Uani 1 1 d . . . . .
C27 C 0.5419(7) 0.5470(7) 0.3273(7) 0.073(4) Uani 1 1 d . . . . .
C31 C 1.0279(7) 0.3517(6) 0.7735(6) 0.074(4) Uani 1 1 d . . . . .
C32 C 0.8570(6) 0.5330(5) 0.7056(5) 0.058(3) Uani 1 1 d . . . . .
H32 H 0.863104 0.578373 0.730355 0.069 Uiso 1 1 calc R U . . .
C33 C 0.9025(7) 0.5026(5) 0.7301(5) 0.071(4) Uani 1 1 d . . . . .
H33 H 0.938889 0.527073 0.772420 0.085 Uiso 1 1 calc R U . . .
C34 C 0.8455(6) 0.4062(6) 0.6368(6) 0.062(3) Uani 1 1 d . . . . .
H34 H 0.842184 0.361706 0.612139 0.075 Uiso 1 1 calc R U . . .
C35 C 0.7977(6) 0.4329(5) 0.6100(5) 0.057(3) Uani 1 1 d . . . . .
H35 H 0.761495 0.407191 0.567784 0.068 Uiso 1 1 calc R U . . .
C36 C 0.8020(5) 0.4981(5) 0.6450(5) 0.050(3) Uani 1 1 d . . . . .
C37 C 0.7483(5) 0.5276(5) 0.6186(5) 0.051(3) Uani 1 1 d . . . . .
C101 C 0.4669(7) -0.0299(6) 0.1875(7) 0.068(3) Uani 1 1 d . . . . .
C102 C 0.4562(8) -0.0432(8) 0.1224(7) 0.078(4) Uani 1 1 d . . . . .
H102 H 0.492920 -0.037455 0.108637 0.093 Uiso 1 1 calc R U . . .
C103 C 0.3858(8) -0.0651(7) 0.0837(7) 0.079(4) Uani 1 1 d . . . . .
H103 H 0.363986 -0.076950 0.038866 0.095 Uiso 1 1 calc R U . . .
C104 C 0.3517(6) -0.0664(5) 0.1254(6) 0.060(3) Uani 1 1 d . . . . .
C105 C 0.2785(7) -0.0853(6) 0.1052(6) 0.065(3) Uani 1 1 d . . . . .
H105 H 0.250621 -0.100181 0.060599 0.078 Uiso 1 1 calc R U . . .
C106 C 0.2418(6) -0.0848(5) 0.1435(6) 0.057(3) Uani 1 1 d . . . . .
C107 C 0.1666(6) -0.1032(5) 0.1207(6) 0.061(3) Uani 1 1 d . . . . .
H107 H 0.133413 -0.117679 0.077613 0.073 Uiso 1 1 calc R U . . .
C108 C 0.1516(6) -0.0963(6) 0.1702(6) 0.059(3) Uani 1 1 d . . . . .
H108 H 0.105626 -0.104218 0.169317 0.071 Uiso 1 1 calc R U . . .
C109 C 0.2174(5) -0.0746(5) 0.2265(5) 0.051(3) Uani 1 1 d . . . . .
C110 C 0.2243(5) -0.0617(5) 0.2892(6) 0.048(3) Uani 1 1 d . . . . .
C111 C 0.1592(6) -0.0772(5) 0.2985(6) 0.057(3) Uani 1 1 d . . . . .
C112 C 0.1419(6) -0.0285(6) 0.3400(5) 0.056(3) Uani 1 1 d . . . . .
H112 H 0.172620 0.016097 0.363448 0.067 Uiso 1 1 calc R U . . .
C113 C 0.0802(6) -0.0457(7) 0.3468(6) 0.063(3) Uani 1 1 d . . . . .
H113 H 0.069919 -0.012202 0.375783 0.076 Uiso 1 1 calc R U . . .
C114 C 0.0330(6) -0.1088(7) 0.3136(6) 0.063(3) Uani 1 1 d . . . . .
C115 C -0.0350(7) -0.1234(9) 0.3216(8) 0.101(6) Uani 1 1 d . . . . .
H11A H -0.062382 -0.170608 0.294647 0.152 Uiso 1 1 calc R U . . .
H11B H -0.023932 -0.113377 0.366799 0.152 Uiso 1 1 calc R U . . .
H11C H -0.062724 -0.095735 0.308693 0.152 Uiso 1 1 calc R U . . .
C116 C 0.0497(6) -0.1570(7) 0.2728(6) 0.067(3) Uani 1 1 d . . . . .
H116 H 0.017845 -0.201199 0.249037 0.080 Uiso 1 1 calc R U . . .
C117 C 0.1115(6) -0.1424(6) 0.2658(6) 0.059(3) Uani 1 1 d . . . . .
H117 H 0.122345 -0.177009 0.238428 0.071 Uiso 1 1 calc R U . . .
C118 C 0.2900(5) -0.0370(5) 0.3445(5) 0.047(3) Uani 1 1 d . . . . .
C119 C 0.2996(6) -0.0258(5) 0.4075(6) 0.053(3) Uani 1 1 d . . . . .
H119 H 0.262966 -0.033916 0.420915 0.064 Uiso 1 1 calc R U . . .
C120 C 0.3700(6) -0.0014(6) 0.4460(6) 0.056(3) Uani 1 1 d . . . . .
H120 H 0.391592 0.012438 0.491188 0.067 Uiso 1 1 calc R U . . .
C121 C 0.4053(6) -0.0005(5) 0.4057(5) 0.049(3) Uani 1 1 d . . . . .
C122 C 0.4781(5) 0.0217(5) 0.4266(6) 0.050(3) Uani 1 1 d . . . . .
H122 H 0.505762 0.037752 0.471413 0.060 Uiso 1 1 calc R U . . .
C123 C 0.5151(6) 0.0229(5) 0.3887(6) 0.055(3) Uani 1 1 d . . . . .
C124 C 0.5907(6) 0.0463(6) 0.4120(6) 0.061(3) Uani 1 1 d . . . . .
H124 H 0.624570 0.064076 0.455388 0.073 Uiso 1 1 calc R U . . .
C125 C 0.6040(7) 0.0381(7) 0.3602(7) 0.072(4) Uani 1 1 d . . . . .
H125 H 0.649821 0.048878 0.361140 0.087 Uiso 1 1 calc R U . . .
C126 C 0.5389(6) 0.0106(6) 0.3031(6) 0.061(3) Uani 1 1 d . . . . .
C127 C 0.5289(7) -0.0060(7) 0.2395(7) 0.070(4) Uani 1 1 d . . . . .
C128 C 0.5950(9) 0.0065(10) 0.2296(7) 0.091(5) Uani 1 1 d . . . . .
C129 C 0.6382(10) 0.0678(13) 0.2479(8) 0.131(8) Uani 1 1 d . . . . .
H129 H 0.626338 0.104763 0.270648 0.158 Uiso 1 1 calc R U . . .
C130 C 0.6979(13) 0.082(2) 0.2370(12) 0.184(18) Uani 1 1 d . . . . .
H130 H 0.725003 0.127175 0.252244 0.221 Uiso 1 1 calc R U . . .
C131 C 0.7159(12) 0.035(2) 0.2069(13) 0.166(16) Uani 1 1 d . . . . .
C132 C 0.7813(10) 0.045(2) 0.1908(11) 0.27(2) Uani 1 1 d . U . . .
H13A H 0.784631 0.001372 0.167062 0.407 Uiso 1 1 calc R U . . .
H13B H 0.776072 0.069828 0.164366 0.407 Uiso 1 1 calc R U . . .
H13C H 0.824406 0.070041 0.230780 0.407 Uiso 1 1 calc R U . . .
C133 C 0.6754(13) -0.033(2) 0.1865(11) 0.166(13) Uani 1 1 d . . . . .
H133 H 0.690669 -0.068639 0.166061 0.200 Uiso 1 1 calc R U . . .
C134 C 0.6146(9) -0.0477(11) 0.1964(8) 0.107(6) Uani 1 1 d . . . . .
H134 H 0.587096 -0.092521 0.181484 0.128 Uiso 1 1 calc R U . . .
C201 C 0.5596(10) 0.7401(9) 0.1510(9) 0.104(6) Uani 1 1 d . . . . .
C202 C 0.4989(12) 0.7606(10) 0.1387(8) 0.124(8) Uani 1 1 d . . . . .
H202 H 0.461048 0.745201 0.097611 0.148 Uiso 1 1 calc R U . . .
C203 C 0.5028(8) 0.8048(12) 0.1936(10) 0.119(7) Uani 1 1 d . . . . .
H203 H 0.468230 0.825548 0.199355 0.143 Uiso 1 1 calc R U . . .
C204 C 0.5722(9) 0.8151(9) 0.2441(8) 0.094(5) Uani 1 1 d . . . . .
C205 C 0.5990(8) 0.8589(8) 0.3092(8) 0.090(5) Uani 1 1 d . . . . .
H205 H 0.570448 0.884857 0.321229 0.108 Uiso 1 1 calc R U . . .
C206 C 0.6616(7) 0.8688(7) 0.3578(7) 0.077(4) Uani 1 1 d . . . . .
C207 C 0.6884(7) 0.9140(7) 0.4252(6) 0.073(4) Uani 1 1 d . . . . .
H207 H 0.664828 0.941483 0.444399 0.088 Uiso 1 1 calc R U . . .
C208 C 0.7529(7) 0.9103(6) 0.4560(6) 0.071(4) Uani 1 1 d . . . . .
H208 H 0.782185 0.934004 0.500820 0.085 Uiso 1 1 calc R U . . .
C209 C 0.7693(7) 0.8640(6) 0.4091(6) 0.059(3) Uani 1 1 d . . . . .
C210 C 0.8298(6) 0.8454(6) 0.4197(5) 0.057(3) Uani 1 1 d . . . . .
C211 C 0.8885(6) 0.8771(6) 0.4868(6) 0.059(3) Uani 1 1 d . . . . .
C212 C 0.8789(7) 0.8629(6) 0.5351(6) 0.064(3) Uani 1 1 d . . . . .
H212 H 0.833522 0.837835 0.527173 0.077 Uiso 1 1 calc R U . . .
C213 C 0.9345(8) 0.8847(6) 0.5946(6) 0.072(4) Uani 1 1 d . . . . .
H213 H 0.926569 0.873896 0.626568 0.086 Uiso 1 1 calc R U . . .
C214 C 1.0025(7) 0.9226(7) 0.6088(6) 0.074(4) Uani 1 1 d . . . . .
C215 C 1.0642(8) 0.9450(9) 0.6728(7) 0.096(5) Uani 1 1 d . . . . .
H21A H 1.048628 0.928868 0.700069 0.145 Uiso 1 1 calc R U . . .
H21B H 1.101549 0.926851 0.665876 0.145 Uiso 1 1 calc R U . . .
H21C H 1.082577 0.993816 0.693919 0.145 Uiso 1 1 calc R U . . .
C216 C 1.0106(7) 0.9392(7) 0.5606(6) 0.071(4) Uani 1 1 d . . . . .
H216 H 1.055055 0.966608 0.568985 0.086 Uiso 1 1 calc R U . . .
C217 C 0.9542(6) 0.9160(6) 0.5008(6) 0.062(3) Uani 1 1 d . . . . .
H217 H 0.961288 0.927270 0.468741 0.074 Uiso 1 1 calc R U . . .
C218 C 0.8416(7) 0.7959(6) 0.3746(5) 0.062(3) Uani 1 1 d . . . . .
C219 C 0.9015(8) 0.7719(7) 0.3877(6) 0.071(3) Uani 1 1 d . . . . .
H219 H 0.941664 0.788944 0.427635 0.085 Uiso 1 1 calc R U . . .
C220 C 0.8896(9) 0.7193(7) 0.3311(7) 0.082(4) Uani 1 1 d . . . . .
H220 H 0.920043 0.693312 0.324963 0.098 Uiso 1 1 calc R U . . .
C221 C 0.8238(9) 0.7114(7) 0.2840(7) 0.076(4) Uani 1 1 d . . . . .
C222 C 0.7903(11) 0.6630(7) 0.2195(6) 0.103(6) Uani 1 1 d . . . . .
H222 H 0.813890 0.631369 0.207785 0.123 Uiso 1 1 calc R U . . .
C223 C 0.7303(13) 0.6556(8) 0.1728(7) 0.115(7) Uani 1 1 d . . . . .
C224 C 0.7053(15) 0.6086(9) 0.1076(8) 0.141(9) Uani 1 1 d . . . . .
H224 H 0.727823 0.577846 0.091339 0.170 Uiso 1 1 calc R U . . .
C225 C 0.6471(15) 0.6148(9) 0.0746(9) 0.149(10) Uani 1 1 d . . . . .
H225 H 0.620136 0.590140 0.029489 0.179 Uiso 1 1 calc R U . . .
C226 C 0.6281(13) 0.6688(8) 0.1200(8) 0.121(8) Uani 1 1 d . . . . .
C227 C 0.5746(13) 0.6914(8) 0.1058(7) 0.117(8) Uani 1 1 d . . . . .
C228 C 0.5172(14) 0.6588(10) 0.0374(8) 0.155(11) Uani 1 1 d . . . . .
C229 C 0.4854(12) 0.5928(11) 0.0055(11) 0.157(10) Uani 1 1 d . . . . .
H229 H 0.494397 0.565926 0.028013 0.189 Uiso 1 1 calc R U . . .
C230 C 0.4395(14) 0.5623(15) -0.0596(13) 0.200(14) Uani 1 1 d . U . . .
H230 H 0.430282 0.516252 -0.084789 0.240 Uiso 1 1 calc R U . . .
C231 C 0.408(2) 0.5995(15) -0.0858(14) 0.26(2) Uani 1 1 d . U . . .
C232 C 0.3560(18) 0.5616(15) -0.1601(12) 0.29(2) Uani 1 1 d . U . . .
H23A H 0.336364 0.592988 -0.174427 0.434 Uiso 1 1 calc R U . . .
H23B H 0.381770 0.542996 -0.185056 0.434 Uiso 1 1 calc R U . . .
H23C H 0.317471 0.525461 -0.166636 0.434 Uiso 1 1 calc R U . . .
C233 C 0.4574(16) 0.6599(14) -0.0639(10) 0.190(13) Uani 1 1 d . . . . .
H233 H 0.455974 0.681953 -0.090961 0.228 Uiso 1 1 calc R U . . .
C234 C 0.5089(12) 0.6882(14) -0.0011(9) 0.152(9) Uani 1 1 d . . . . .
H234 H 0.540166 0.731744 0.014833 0.183 Uiso 1 1 calc R U . . .
C301 C 0.9958(11) 0.4867(8) 0.8764(6) 0.099(6) Uani 1 1 d . . . . .
C302 C 0.9665(12) 0.4897(9) 0.9219(7) 0.117(8) Uani 1 1 d . . . . .
H302 H 0.984117 0.523626 0.964387 0.141 Uiso 1 1 calc R U . . .
C303 C 0.9117(12) 0.4377(9) 0.8944(7) 0.106(6) Uani 1 1 d . . . . .
H303 H 0.882083 0.426672 0.913686 0.127 Uiso 1 1 calc R U . . .
C304 C 0.9028(12) 0.3995(8) 0.8306(7) 0.098(6) Uani 1 1 d . . . . .
C305 C 0.8499(8) 0.3373(7) 0.7880(6) 0.080(4) Uani 1 1 d . . . . .
H305 H 0.816742 0.322651 0.802684 0.096 Uiso 1 1 calc R U . . .
C306 C 0.8413(8) 0.2948(7) 0.7262(6) 0.076(4) Uani 1 1 d . . . . .
C307 C 0.7879(8) 0.2334(7) 0.6838(7) 0.073(4) Uani 1 1 d . . . . .
H307 H 0.750482 0.213238 0.691213 0.088 Uiso 1 1 calc R U . . .
C308 C 0.7996(7) 0.2089(6) 0.6318(6) 0.070(4) Uani 1 1 d . . . . .
H308 H 0.771938 0.167375 0.595595 0.084 Uiso 1 1 calc R U . . .
C309 C 0.8599(7) 0.2543(5) 0.6383(6) 0.064(3) Uani 1 1 d . . . . .
C310 C 0.8896(6) 0.2496(5) 0.5943(6) 0.055(3) Uani 1 1 d . . . . .
C311 C 0.8580(6) 0.1853(5) 0.5332(5) 0.057(3) Uani 1 1 d . . . . .
C312 C 0.8679(7) 0.1278(6) 0.5368(6) 0.063(3) Uani 1 1 d . . . . .
H312 H 0.892653 0.128494 0.577562 0.076 Uiso 1 1 calc R U . . .
C313 C 0.8422(7) 0.0689(6) 0.4818(6) 0.069(3) Uani 1 1 d . . . . .
H313 H 0.849147 0.029487 0.485280 0.083 Uiso 1 1 calc R U . . .
C314 C 0.8065(7) 0.0664(6) 0.4220(6) 0.061(3) Uani 1 1 d . . . . .
C315 C 0.7809(7) 0.0022(6) 0.3615(6) 0.074(4) Uani 1 1 d . . . . .
H31A H 0.791368 -0.033721 0.373354 0.111 Uiso 1 1 calc R U . . .
H31B H 0.729836 -0.009460 0.337214 0.111 Uiso 1 1 calc R U . . .
H31C H 0.805131 0.008204 0.334954 0.111 Uiso 1 1 calc R U . . .
C316 C 0.7982(6) 0.1235(6) 0.4185(6) 0.066(3) Uani 1 1 d . . . . .
H316 H 0.775045 0.122799 0.377449 0.079 Uiso 1 1 calc R U . . .
C317 C 0.8226(6) 0.1832(6) 0.4731(5) 0.065(3) Uani 1 1 d . . . . .
H317 H 0.815020 0.222342 0.469286 0.077 Uiso 1 1 calc R U . . .
C318 C 0.9417(7) 0.2994(6) 0.5993(5) 0.060(3) Uani 1 1 d . . . . .
C319 C 0.9673(7) 0.2985(7) 0.5503(6) 0.071(4) Uani 1 1 d . . . . .
H319 H 0.951755 0.262264 0.509319 0.085 Uiso 1 1 calc R U . . .
C320 C 1.0163(7) 0.3571(7) 0.5726(7) 0.074(4) Uani 1 1 d . . . . .
H320 H 1.041278 0.370310 0.550659 0.089 Uiso 1 1 calc R U . . .
C321 C 1.0237(7) 0.3962(7) 0.6369(7) 0.069(4) Uani 1 1 d . . . . .
C322 C 1.0711(7) 0.4604(7) 0.6784(7) 0.077(4) Uani 1 1 d . . . . .
H322 H 1.098068 0.480606 0.661511 0.092 Uiso 1 1 calc R U . . .
C323 C 1.0829(8) 0.4979(7) 0.7422(8) 0.085(5) Uani 1 1 d . . . . .
C324 C 1.1372(8) 0.5635(7) 0.7837(10) 0.104(6) Uani 1 1 d . . . . .
H324 H 1.168345 0.587959 0.772999 0.125 Uiso 1 1 calc R U . . .
C325 C 1.1324(9) 0.5804(8) 0.8400(9) 0.110(7) Uani 1 1 d . . . . .
H325 H 1.160450 0.620872 0.877347 0.132 Uiso 1 1 calc R U . . .
C326 C 1.0796(8) 0.5296(7) 0.8363(8) 0.092(6) Uani 1 1 d . . . . .
C327 C 1.0560(11) 0.5322(7) 0.8836(7) 0.096(6) Uani 1 1 d . . . . .
C328 C 1.1012(11) 0.5884(7) 0.9493(7) 0.126(8) Uani 1 1 d . . . . .
C329 C 1.0747(14) 0.6368(7) 0.9795(7) 0.151(10) Uani 1 1 d . . . . .
H329 H 1.026846 0.634037 0.957931 0.181 Uiso 1 1 calc R U . . .
C330 C 1.1163(19) 0.6890(8) 1.0401(8) 0.193(16) Uani 1 1 d . . . . .
H330 H 1.096948 0.720652 1.060313 0.232 Uiso 1 1 calc R U . . .
C331 C 1.189(2) 0.6940(8) 1.0712(9) 0.23(2) Uani 1 1 d . . . . .
C332 C 1.2352(19) 0.7519(9) 1.1365(9) 0.27(2) Uani 1 1 d . . . . .
H33A H 1.283053 0.748262 1.151338 0.411 Uiso 1 1 calc R U . . .
H33B H 1.237017 0.794041 1.132797 0.411 Uiso 1 1 calc R U . . .
H33C H 1.215704 0.750537 1.167401 0.411 Uiso 1 1 calc R U . . .
C333 C 1.2186(16) 0.6466(9) 1.0421(10) 0.223(18) Uani 1 1 d . . . . .
H333 H 1.267055 0.650324 1.061753 0.267 Uiso 1 1 calc R U . . .
C334 C 1.1698(15) 0.5922(9) 0.9802(10) 0.189(14) Uani 1 1 d . . . . .
H334 H 1.186555 0.557730 0.960411 0.227 Uiso 1 1 calc R U . . .
Ru41 Ru 0.90351(5) 0.77659(4) 0.75655(4) 0.0531(2) Uani 1 1 d . . . . .
O41 O 0.8089(4) 0.7084(4) 0.7466(4) 0.061(2) Uani 1 1 d . . . . .
H41A H 0.800180 0.666190 0.719280 0.092 Uiso 1 1 d . U . . .
H41B H 0.769460 0.717280 0.727890 0.092 Uiso 1 1 d . U . . .
O42 O 1.0284(5) 0.8733(5) 0.7724(5) 0.083(3) Uani 1 1 d . . . . .
N41 N 0.9609(5) 0.7625(5) 0.8358(4) 0.061(3) Uani 1 1 d . . . . .
N42 N 0.9210(5) 0.6972(5) 0.6966(5) 0.059(2) Uani 1 1 d . . . . .
N43 N 0.8387(4) 0.7836(4) 0.6766(4) 0.048(2) Uani 1 1 d . . . . .
N44 N 0.8779(5) 0.8482(4) 0.8151(4) 0.057(2) Uani 1 1 d . . . . .
C41 C 0.9787(7) 0.8349(6) 0.7656(6) 0.062(3) Uani 1 1 d . . . . .
C401 C 0.9691(7) 0.7948(6) 0.8972(6) 0.072(4) Uani 1 1 d . . . . .
C402 C 1.0172(8) 0.7717(7) 0.9354(6) 0.079(4) Uani 1 1 d . . . . .
H402 H 1.032521 0.785784 0.980464 0.095 Uiso 1 1 calc R U . . .
C403 C 1.0372(8) 0.7272(8) 0.8979(7) 0.086(4) Uani 1 1 d . . . . .
H403 H 1.069901 0.705017 0.911115 0.103 Uiso 1 1 calc R U . . .
C404 C 0.9998(7) 0.7193(7) 0.8336(7) 0.077(4) Uani 1 1 d . . . . .
C405 C 1.0040(8) 0.6756(7) 0.7802(7) 0.080(4) Uani 1 1 d . . . . .
H405 H 1.035255 0.650387 0.787358 0.096 Uiso 1 1 calc R U . . .
C406 C 0.9670(7) 0.6646(6) 0.7165(6) 0.066(3) Uani 1 1 d . . . . .
C407 C 0.9699(8) 0.6145(8) 0.6624(7) 0.085(4) Uani 1 1 d . . . . .
H407 H 0.998073 0.585584 0.663304 0.102 Uiso 1 1 calc R U . . .
C408 C 0.9240(8) 0.6174(7) 0.6099(7) 0.077(4) Uani 1 1 d . . . . .
H408 H 0.912881 0.589208 0.566479 0.093 Uiso 1 1 calc R U . . .
C409 C 0.8947(6) 0.6703(5) 0.6308(5) 0.057(3) Uani 1 1 d . . . . .
C410 C 0.8467(6) 0.6907(5) 0.5912(5) 0.056(3) Uani 1 1 d . . . . .
C411 C 0.8223(6) 0.6524(6) 0.5203(6) 0.059(3) Uani 1 1 d . . . . .
C412 C 0.7821(7) 0.5839(6) 0.4888(6) 0.064(3) Uani 1 1 d . . . . .
H412 H 0.771314 0.562197 0.513210 0.077 Uiso 1 1 calc R U . . .
C413 C 0.7583(7) 0.5480(7) 0.4230(6) 0.071(4) Uani 1 1 d . . . . .
H413 H 0.731704 0.502106 0.402794 0.085 Uiso 1 1 calc R U . . .
C414 C 0.7730(7) 0.5787(7) 0.3868(6) 0.071(4) Uani 1 1 d . . . . .
C415 C 0.7445(8) 0.5402(8) 0.3148(6) 0.093(5) Uani 1 1 d . . . . .
H41C H 0.759848 0.569338 0.296608 0.139 Uiso 1 1 calc R U . . .
H41D H 0.762488 0.502094 0.304779 0.139 Uiso 1 1 calc R U . . .
H41E H 0.692764 0.524226 0.296201 0.139 Uiso 1 1 calc R U . . .
C416 C 0.8138(7) 0.6457(7) 0.4180(6) 0.074(4) Uani 1 1 d . . . . .
H416 H 0.825758 0.666791 0.393606 0.088 Uiso 1 1 calc R U . . .
C417 C 0.8373(6) 0.6823(6) 0.4836(6) 0.064(3) Uani 1 1 d . . . . .
H417 H 0.863997 0.728137 0.503326 0.077 Uiso 1 1 calc R U . . .
C418 C 0.8218(6) 0.7443(5) 0.6130(5) 0.053(3) Uani 1 1 d . . . . .
C419 C 0.7725(6) 0.7656(5) 0.5736(5) 0.052(3) Uani 1 1 d . . . . .
H419 H 0.750949 0.745879 0.527916 0.062 Uiso 1 1 calc R U . . .
C420 C 0.7622(6) 0.8185(5) 0.6125(5) 0.053(3) Uani 1 1 d . . . . .
H420 H 0.733000 0.843489 0.599466 0.063 Uiso 1 1 calc R U . . .
C421 C 0.8041(6) 0.8304(5) 0.6785(5) 0.053(3) Uani 1 1 d . . . . .
C422 C 0.8040(6) 0.8785(5) 0.7327(5) 0.055(3) Uani 1 1 d . . . . .
H422 H 0.780367 0.909848 0.726710 0.066 Uiso 1 1 calc R U . . .
C423 C 0.8365(6) 0.8843(5) 0.7960(5) 0.057(3) Uani 1 1 d . . . . .
C424 C 0.8283(7) 0.9292(6) 0.8511(6) 0.072(4) Uani 1 1 d . . . . .
H424 H 0.802914 0.960510 0.851503 0.086 Uiso 1 1 calc R U . . .
C425 C 0.8642(6) 0.9172(7) 0.9014(6) 0.070(4) Uani 1 1 d . . . . .
H425 H 0.867868 0.938431 0.943914 0.085 Uiso 1 1 calc R U . . .
C426 C 0.8947(7) 0.8684(5) 0.8804(5) 0.062(3) Uani 1 1 d . . . . .
C427 C 0.9374(7) 0.8434(6) 0.9182(6) 0.067(3) Uani 1 1 d . . . . .
C428 C 0.9500(8) 0.8710(6) 0.9881(6) 0.077(4) Uani 1 1 d . . . . .
C429 C 0.9920(7) 0.9330(6) 1.0308(6) 0.074(4) Uani 1 1 d . . . . .
H429 H 1.016694 0.960596 1.017773 0.089 Uiso 1 1 calc R U . . .
C430 C 0.9995(7) 0.9575(7) 1.0953(6) 0.077(4) Uani 1 1 d . . . . .
H430 H 1.031167 1.000891 1.124737 0.093 Uiso 1 1 calc R U . . .
C431 C 0.9650(9) 0.9232(9) 1.1168(7) 0.093(5) Uani 1 1 d . . . . .
C432 C 0.9761(10) 0.9514(9) 1.1861(6) 0.107(6) Uani 1 1 d . . . . .
H43A H 0.946143 0.919061 1.192799 0.160 Uiso 1 1 calc R U . . .
H43B H 1.025787 0.960908 1.213837 0.160 Uiso 1 1 calc R U . . .
H43C H 0.963469 0.992763 1.196879 0.160 Uiso 1 1 calc R U . . .
C433 C 0.9335(11) 0.8561(9) 1.0759(8) 0.118(7) Uani 1 1 d . . . . .
H433 H 0.916646 0.826302 1.091244 0.142 Uiso 1 1 calc R U . . .
C434 C 0.9258(10) 0.8307(8) 1.0111(8) 0.110(6) Uani 1 1 d . . . . .
H434 H 0.903119 0.784462 0.983814 0.132 Uiso 1 1 calc R U . . .
O1 O 1.1459(11) 0.3205(9) 0.9619(8) 0.082(6) Uani 0.5 1 d . . P . .
C1 C 1.024(2) 0.3140(18) 0.9194(15) 0.105(12) Uani 0.5 1 d . . P . .
D1A D 1.001559 0.325048 0.883752 0.157 Uiso 0.5 1 calc R U P . .
D1B D 1.005543 0.329056 0.951591 0.157 Uiso 0.5 1 calc R U P . .
D1C D 1.015019 0.265600 0.903045 0.157 Uiso 0.5 1 calc R U P . .
C6 C 1.103(2) 0.3483(13) 0.9499(10) 0.077(9) Uani 0.5 1 d . . P . .
C10 C 1.1239(17) 0.4166(13) 0.9613(11) 0.081(9) Uani 0.5 1 d . . P . .
D10A D 1.121771 0.444398 1.001215 0.121 Uiso 0.5 1 calc R U P . .
D10B D 1.091655 0.422397 0.925332 0.121 Uiso 0.5 1 calc R U P . .
D10C D 1.172232 0.429783 0.965080 0.121 Uiso 0.5 1 calc R U P . .
O2 O 0.5032(12) 0.1993(10) 0.5099(12) 0.097(7) Uani 0.5 1 d . . P . .
C2 C 0.4760(16) 0.1952(11) 0.5468(13) 0.067(8) Uani 0.5 1 d . . P . .
C17 C 0.5073(18) 0.1665(15) 0.5880(13) 0.095(10) Uani 0.5 1 d . . P . .
D17A D 0.482093 0.165573 0.615080 0.143 Uiso 0.5 1 calc R U P . .
D17B D 0.504429 0.120941 0.562146 0.143 Uiso 0.5 1 calc R U P . .
D17C D 0.556979 0.193196 0.615408 0.143 Uiso 0.5 1 calc R U P . .
C18 C 0.4131(17) 0.2077(16) 0.5368(17) 0.090(9) Uani 0.5 1 d . . P . .
D18A D 0.397400 0.202814 0.568984 0.135 Uiso 0.5 1 calc R U P . .
D18B D 0.418803 0.253240 0.540619 0.135 Uiso 0.5 1 calc R U P . .
D18C D 0.377724 0.176000 0.493664 0.135 Uiso 0.5 1 calc R U P . .
O5 O 0.4357(19) 0.1810(13) 0.0470(13) 0.143(11) Uani 0.5 1 d . . P . .
C3 C 0.413(2) 0.0613(18) -0.0075(17) 0.107(11) Uani 0.5 1 d . . P . .
D3A D 0.405610 0.067704 -0.046690 0.160 Uiso 0.5 1 calc R U P . .
D3B D 0.375141 0.023309 -0.016749 0.160 Uiso 0.5 1 calc R U P . .
D3C D 0.458709 0.052668 0.007429 0.160 Uiso 0.5 1 calc R U P . .
C7 C 0.415(4) 0.122(2) 0.0427(15) 0.19(3) Uani 0.5 1 d . . P . .
O15 O 0.7041(16) 0.3078(14) 0.4538(12) 0.153(12) Uani 0.5 1 d . . P . .
C4 C 0.6039(17) 0.2289(15) 0.3918(16) 0.106(11) Uani 0.5 1 d . . P . .
D4A D 0.562056 0.239094 0.396467 0.159 Uiso 0.5 1 calc R U P . .
D4B D 0.596698 0.181026 0.378199 0.159 Uiso 0.5 1 calc R U P . .
D4C D 0.611474 0.241603 0.359363 0.159 Uiso 0.5 1 calc R U P . .
C5 C 0.6601(13) 0.2628(11) 0.4478(12) 0.060(6) Uani 0.5 1 d . . P . .
C9 C 0.6674(15) 0.2422(13) 0.5003(15) 0.083(9) Uani 0.5 1 d . . P . .
D9A D 0.688651 0.206084 0.494821 0.125 Uiso 0.5 1 calc R U P . .
D9B D 0.620701 0.226594 0.499075 0.125 Uiso 0.5 1 calc R U P . .
D9C D 0.697778 0.280253 0.541786 0.125 Uiso 0.5 1 calc R U P . .
N51 N 0.3321(12) 0.3600(12) 0.1090(11) 0.185(9) Uiso 1 1 d D . . . .
C51 C 0.3646(13) 0.3289(14) 0.1537(12) 0.163(9) Uiso 1 1 d D . . . .
H51A H 0.360545 0.350732 0.194646 0.195 Uiso 1 1 calc R U . . .
H51B H 0.336762 0.281158 0.133744 0.195 Uiso 1 1 calc R U . . .
C71 C 0.3849(14) 0.4268(13) 0.1249(14) 0.182(11) Uiso 1 1 d D . . . .
H71A H 0.407381 0.455535 0.171752 0.218 Uiso 1 1 calc R U . . .
H71B H 0.422297 0.418356 0.110116 0.218 Uiso 1 1 calc R U . . .
C81 C 0.2582(15) 0.3443(16) 0.1113(15) 0.202(12) Uiso 1 1 d D . . . .
H81A H 0.221227 0.337255 0.069882 0.242 Uiso 1 1 calc R U . . .
H81B H 0.248772 0.302162 0.115975 0.242 Uiso 1 1 calc R U . . .
C52 C 0.4387(14) 0.3339(16) 0.1680(14) 0.196(12) Uiso 1 1 d D . . . .
H52A H 0.466104 0.381288 0.184709 0.235 Uiso 1 1 calc R U . . .
H52B H 0.442401 0.308801 0.127538 0.235 Uiso 1 1 calc R U . . .
C62 C 0.289(2) 0.2419(19) 0.0225(17) 0.28(2) Uiso 1 1 d D . . . .
H62A H 0.244379 0.236486 0.028348 0.333 Uiso 1 1 calc R U . . .
H62B H 0.320823 0.225524 0.049538 0.333 Uiso 1 1 calc R U . . .
C61 C 0.324(2) 0.3147(16) 0.0401(16) 0.261(18) Uiso 1 1 d D . . . .
H61A H 0.294444 0.328149 0.008263 0.314 Uiso 1 1 calc R U . . .
H61B H 0.370737 0.320158 0.039092 0.314 Uiso 1 1 calc R U . . .
C73 C 0.3918(13) 0.5204(13) 0.1002(14) 0.175(10) Uiso 1 1 d D . . . .
H73A H 0.422368 0.507571 0.077927 0.210 Uiso 1 1 calc R U . . .
H73B H 0.422159 0.545425 0.146869 0.210 Uiso 1 1 calc R U . . .
C72 C 0.3393(14) 0.4600(13) 0.0880(14) 0.193(12) Uiso 1 1 d D . . . .
H72A H 0.314183 0.430193 0.041430 0.231 Uiso 1 1 calc R U . . .
H72B H 0.304242 0.471783 0.104938 0.231 Uiso 1 1 calc R U . . .
C63 C 0.273(2) 0.2030(16) -0.0507(18) 0.277(19) Uiso 1 1 d D . . . .
H63A H 0.318348 0.203187 -0.054997 0.332 Uiso 1 1 calc R U . . .
H63B H 0.244528 0.156074 -0.067569 0.332 Uiso 1 1 calc R U . . .
C53 C 0.4707(18) 0.309(2) 0.2148(19) 0.28(2) Uiso 1 1 d D . . . .
H53A H 0.441887 0.261999 0.199167 0.338 Uiso 1 1 calc R U . . .
H53B H 0.469169 0.335293 0.255989 0.338 Uiso 1 1 calc R U . . .
C84 C 0.1269(14) 0.3867(15) 0.1250(14) 0.190(11) Uiso 1 1 d D . . . .
H84A H 0.083773 0.369555 0.128927 0.285 Uiso 1 1 calc R U . . .
H84B H 0.137240 0.434857 0.137961 0.285 Uiso 1 1 calc R U . . .
H84C H 0.120142 0.364388 0.080215 0.285 Uiso 1 1 calc R U . . .
C54 C 0.5466(18) 0.311(2) 0.2274(19) 0.28(2) Uiso 1 1 d D . . . .
H54A H 0.564405 0.293145 0.259038 0.423 Uiso 1 1 calc R U . . .
H54B H 0.548608 0.283496 0.187170 0.423 Uiso 1 1 calc R U . . .
H54C H 0.575926 0.356887 0.244068 0.423 Uiso 1 1 calc R U . . .
C83 C 0.1847(19) 0.374(2) 0.1656(18) 0.29(2) Uiso 1 1 d D . . . .
H83A H 0.172818 0.325635 0.152822 0.347 Uiso 1 1 calc R U . . .
H83B H 0.189878 0.395946 0.210439 0.347 Uiso 1 1 calc R U . . .
C74 C 0.354(2) 0.5640(17) 0.0760(19) 0.276(19) Uiso 1 1 d D . . . .
H74A H 0.389176 0.604040 0.084108 0.414 Uiso 1 1 calc R U . . .
H74B H 0.324655 0.539288 0.029660 0.414 Uiso 1 1 calc R U . . .
H74C H 0.324446 0.577056 0.098445 0.414 Uiso 1 1 calc R U . . .
C82 C 0.2524(15) 0.3974(18) 0.1644(17) 0.270(19) Uiso 1 1 d D . . . .
H82A H 0.291485 0.407834 0.205943 0.324 Uiso 1 1 calc R U . . .
H82B H 0.255798 0.438488 0.157561 0.324 Uiso 1 1 calc R U . . .
C64 C 0.235(4) 0.236(3) -0.088(2) 0.44(4) Uiso 1 1 d D . . . .
C8 C 0.364(4) 0.097(2) 0.079(2) 0.20(3) Uani 0.5 1 d . U P . .
D8A D 0.355801 0.049709 0.068320 0.305 Uiso 0.5 1 calc R U P . .
D8B D 0.389479 0.122930 0.126270 0.305 Uiso 0.5 1 calc R U P . .
D8C D 0.318785 0.105809 0.064557 0.305 Uiso 0.5 1 calc R U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
D D 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Mo1 I1 Mo2 57.28(3) . . ?
Mo1 I1 Mo3 57.31(3) . . ?
Mo3 I1 Mo2 57.07(3) . . ?
Mo1 I2 Mo3 57.43(3) . 2_666 ?
Mo2 I2 Mo1 58.01(3) . . ?
Mo2 I2 Mo3 58.00(3) . 2_666 ?
Mo1 I3 Mo3 56.84(3) 2_666 2_666 ?
Mo2 I3 Mo1 57.21(3) . 2_666 ?
Mo2 I3 Mo3 57.09(3) . 2_666 ?
Mo1 I4 Mo2 57.85(3) . 2_666 ?
Mo1 I4 Mo3 57.35(3) . 2_666 ?
Mo2 I4 Mo3 57.34(3) 2_666 2_666 ?
N12 Ru11 N11 87.8(3) . . ?
N12 Ru11 N15 88.9(4) . . ?
N13 Ru11 N11 88.5(3) . . ?
N13 Ru11 N12 90.3(4) . . ?
N13 Ru11 N15 175.4(3) . . ?
N14 Ru11 N11 88.7(3) . . ?
N14 Ru11 N12 176.5(3) . . ?
N14 Ru11 N13 89.1(3) . . ?
N14 Ru11 N15 91.5(4) . . ?
N15 Ru11 N11 86.9(3) . . ?
C11 Ru11 N11 176.2(5) . . ?
C11 Ru11 N12 95.4(5) . . ?
C11 Ru11 N13 93.4(4) . . ?
C11 Ru11 N14 88.1(5) . . ?
C11 Ru11 N15 91.3(4) . . ?
N22 Ru21 N21 88.1(5) . . ?
N22 Ru21 N23 91.0(5) . . ?
N22 Ru21 N25 89.3(6) . . ?
N23 Ru21 N21 87.5(4) . . ?
N23 Ru21 N25 174.6(4) . . ?
N24 Ru21 N21 87.9(4) . . ?
N24 Ru21 N22 176.0(5) . . ?
N24 Ru21 N23 89.0(4) . . ?
N24 Ru21 N25 90.4(5) . . ?
N25 Ru21 N21 87.2(4) . . ?
C21 Ru21 N21 179.0(6) . . ?
C21 Ru21 N22 92.8(6) . . ?
C21 Ru21 N23 92.5(5) . . ?
C21 Ru21 N24 91.2(5) . . ?
C21 Ru21 N25 92.9(5) . . ?
N32 Ru31 N31 88.3(4) . . ?
N32 Ru31 N33 91.6(5) . . ?
N32 Ru31 N34 173.9(4) . . ?
N32 Ru31 N35 87.9(6) . . ?
N33 Ru31 N31 88.5(4) . . ?
N34 Ru31 N31 85.6(4) . . ?
N34 Ru31 N33 88.7(4) . . ?
N34 Ru31 N35 91.5(5) . . ?
N35 Ru31 N31 87.6(4) . . ?
N35 Ru31 N33 176.0(4) . . ?
C31 Ru31 N31 177.6(6) . . ?
C31 Ru31 N32 89.8(5) . . ?
C31 Ru31 N33 90.2(5) . . ?
C31 Ru31 N34 96.4(5) . . ?
C31 Ru31 N35 93.7(5) . . ?
I1 Mo1 I3 89.86(3) . 2_666 ?
I2 Mo1 I1 89.75(4) . . ?
I2 Mo1 I3 177.25(4) . 2_666 ?
I4 Mo1 I1 176.25(4) . . ?
I4 Mo1 I2 90.80(3) . . ?
I4 Mo1 I3 89.41(3) . 2_666 ?
Mo2 Mo1 I1 61.56(3) . . ?
Mo2 Mo1 I1 121.37(4) 2_666 . ?
Mo2 Mo1 I2 60.62(3) . . ?
Mo2 Mo1 I2 121.27(4) 2_666 . ?
Mo2 Mo1 I3 61.14(3) 2_666 2_666 ?
Mo2 Mo1 I3 121.43(4) . 2_666 ?
Mo2 Mo1 I4 121.81(4) . . ?
Mo2 Mo1 I4 61.28(3) 2_666 . ?
Mo2 Mo1 Mo2 90.20(4) . 2_666 ?
Mo3 Mo1 I1 61.40(3) . . ?
Mo3 Mo1 I1 121.76(4) 2_666 . ?
Mo3 Mo1 I2 120.45(4) . . ?
Mo3 Mo1 I2 61.39(3) 2_666 . ?
Mo3 Mo1 I3 121.02(4) 2_666 2_666 ?
Mo3 Mo1 I3 61.60(3) . 2_666 ?
Mo3 Mo1 I4 61.62(3) 2_666 . ?
Mo3 Mo1 I4 121.27(4) . . ?
Mo3 Mo1 Mo2 59.88(3) 2_666 2_666 ?
Mo3 Mo1 Mo2 59.84(3) . . ?
Mo3 Mo1 Mo2 60.00(3) . 2_666 ?
Mo3 Mo1 Mo2 60.20(3) 2_666 . ?
Mo3 Mo1 Mo3 89.74(3) 2_666 . ?
O11 Mo1 I1 88.9(2) . . ?
O11 Mo1 I2 91.77(19) . . ?
O11 Mo1 I3 85.50(19) . 2_666 ?
O11 Mo1 I4 87.4(2) . . ?
O11 Mo1 Mo2 137.5(2) . . ?
O11 Mo1 Mo2 132.3(2) . 2_666 ?
O11 Mo1 Mo3 136.50(19) . 2_666 ?
O11 Mo1 Mo3 133.64(19) . . ?
I2 Mo2 I1 89.94(3) . . ?
I2 Mo2 I3 89.87(3) . . ?
I2 Mo2 I4 176.90(4) . 2_666 ?
I3 Mo2 I1 176.82(4) . . ?
I4 Mo2 I1 90.56(3) 2_666 . ?
I4 Mo2 I3 89.47(3) 2_666 . ?
Mo1 Mo2 I1 61.16(3) . . ?
Mo1 Mo2 I1 121.02(4) 2_666 . ?
Mo1 Mo2 I2 61.37(3) . . ?
Mo1 Mo2 I2 121.29(4) 2_666 . ?
Mo1 Mo2 I3 61.65(3) 2_666 . ?
Mo1 Mo2 I3 121.38(4) . . ?
Mo1 Mo2 I4 60.87(3) 2_666 2_666 ?
Mo1 Mo2 I4 121.45(4) . 2_666 ?
Mo1 Mo2 Mo1 89.80(4) . 2_666 ?
Mo1 Mo2 Mo3 59.67(3) . 2_666 ?
Mo3 Mo2 I1 120.82(4) 2_666 . ?
Mo3 Mo2 I1 61.32(3) . . ?
Mo3 Mo2 I2 121.39(4) . . ?
Mo3 Mo2 I2 61.48(3) 2_666 . ?
Mo3 Mo2 I3 121.34(4) . . ?
Mo3 Mo2 I3 61.73(3) 2_666 . ?
Mo3 Mo2 I4 120.69(4) 2_666 2_666 ?
Mo3 Mo2 I4 61.42(3) . 2_666 ?
Mo3 Mo2 Mo1 60.03(3) . . ?
Mo3 Mo2 Mo1 59.83(3) 2_666 2_666 ?
Mo3 Mo2 Mo1 59.71(3) . 2_666 ?
Mo3 Mo2 Mo3 89.54(4) . 2_666 ?
O21 Mo2 I1 88.4(2) . . ?
O21 Mo2 I2 91.5(2) . . ?
O21 Mo2 I3 88.4(2) . . ?
O21 Mo2 I4 85.4(2) . 2_666 ?
O21 Mo2 Mo1 137.1(2) . . ?
O21 Mo2 Mo1 133.0(2) . 2_666 ?
O21 Mo2 Mo3 132.7(2) . . ?
O21 Mo2 Mo3 137.7(2) . 2_666 ?
I1 Mo3 I3 89.77(3) . 2_666 ?
I2 Mo3 I1 176.65(4) 2_666 . ?
I2 Mo3 I3 89.05(3) 2_666 2_666 ?
I2 Mo3 I4 90.37(3) 2_666 2_666 ?
I4 Mo3 I1 90.63(3) 2_666 . ?
I4 Mo3 I3 176.74(4) 2_666 2_666 ?
Mo1 Mo3 I1 61.29(3) . . ?
Mo1 Mo3 I1 122.03(4) 2_666 . ?
Mo1 Mo3 I2 61.18(3) 2_666 2_666 ?
Mo1 Mo3 I2 120.68(4) . 2_666 ?
Mo1 Mo3 I3 121.29(4) 2_666 2_666 ?
Mo1 Mo3 I3 61.56(3) . 2_666 ?
Mo1 Mo3 I4 61.03(3) 2_666 2_666 ?
Mo1 Mo3 I4 121.36(4) . 2_666 ?
Mo1 Mo3 Mo1 90.26(3) 2_666 . ?
Mo1 Mo3 Mo2 60.13(3) 2_666 2_666 ?
Mo1 Mo3 Mo2 60.17(3) . 2_666 ?
Mo1 Mo3 Mo2 60.41(3) 2_666 . ?
Mo2 Mo3 I1 121.44(4) 2_666 . ?
Mo2 Mo3 I1 61.62(3) . . ?
Mo2 Mo3 I2 60.52(3) 2_666 2_666 ?
Mo2 Mo3 I2 121.60(4) . 2_666 ?
Mo2 Mo3 I3 121.68(4) . 2_666 ?
Mo2 Mo3 I3 61.18(3) 2_666 2_666 ?
Mo2 Mo3 I4 61.24(3) . 2_666 ?
Mo2 Mo3 I4 121.15(4) 2_666 2_666 ?
Mo2 Mo3 Mo1 60.13(3) . . ?
Mo2 Mo3 Mo2 90.46(4) . 2_666 ?
O31 Mo3 I1 87.8(2) . . ?
O31 Mo3 I2 89.0(2) . 2_666 ?
O31 Mo3 I3 85.7(2) . 2_666 ?
O31 Mo3 I4 91.1(2) . 2_666 ?
O31 Mo3 Mo1 136.79(18) . 2_666 ?
O31 Mo3 Mo1 132.90(17) . . ?
O31 Mo3 Mo2 133.2(2) . 2_666 ?
O31 Mo3 Mo2 136.3(2) . . ?
C20 O11 Mo1 137.8(7) . . ?
C27 O21 Mo2 133.9(8) . . ?
C37 O31 Mo3 129.2(7) . . ?
C13 N11 Ru11 120.8(7) . . ?
C14 N11 Ru11 123.5(6) . . ?
C14 N11 C13 115.7(9) . . ?
C101 N12 Ru11 127.0(8) . . ?
C104 N12 Ru11 127.0(8) . . ?
C104 N12 C101 106.1(10) . . ?
C106 N13 Ru11 126.0(8) . . ?
C106 N13 C109 106.2(9) . . ?
C109 N13 Ru11 127.8(7) . . ?
C118 N14 Ru11 128.4(7) . . ?
C121 N14 Ru11 125.5(7) . . ?
C121 N14 C118 105.8(9) . . ?
C123 N15 Ru11 124.9(7) . . ?
C123 N15 C126 108.0(9) . . ?
C126 N15 Ru11 127.1(8) . . ?
C23 N21 Ru21 121.3(10) . . ?
C23 N21 C24 114.7(12) . . ?
C24 N21 Ru21 123.8(8) . . ?
C201 N22 Ru21 125.5(14) . . ?
C204 N22 Ru21 125.5(10) . . ?
C204 N22 C201 109.0(16) . . ?
C206 N23 Ru21 124.7(8) . . ?
C206 N23 C209 108.5(10) . . ?
C209 N23 Ru21 126.8(8) . . ?
C218 N24 Ru21 127.9(9) . . ?
C221 N24 Ru21 126.8(9) . . ?
C221 N24 C218 105.3(11) . . ?
C223 N25 Ru21 125.1(10) . . ?
C223 N25 C226 109.0(14) . . ?
C226 N25 Ru21 125.9(14) . . ?
C33 N31 Ru31 121.5(7) . . ?
C33 N31 C34 117.5(9) . . ?
C34 N31 Ru31 121.0(7) . . ?
C301 N32 Ru31 128.9(15) . . ?
C304 N32 Ru31 125.4(10) . . ?
C304 N32 C301 105.4(15) . . ?
C306 N33 Ru31 125.3(8) . . ?
C306 N33 C309 107.3(11) . . ?
C309 N33 Ru31 127.4(10) . . ?
C318 N34 Ru31 126.9(9) . . ?
C321 N34 Ru31 125.5(8) . . ?
C321 N34 C318 107.6(11) . . ?
C323 N35 Ru31 124.2(9) . . ?
C323 N35 C326 107.9(15) . . ?
C326 N35 Ru31 127.9(14) . . ?
O13 C11 Ru11 172.7(13) . . ?
C13 C12 H12 120.7 . . ?
C13 C12 C16 118.7(9) . . ?
C16 C12 H12 120.7 . . ?
N11 C13 C12 124.5(11) . . ?
N11 C13 H13 117.7 . . ?
C12 C13 H13 117.7 . . ?
N11 C14 H14 118.0 . . ?
N11 C14 C15 124.1(10) . . ?
C15 C14 H14 118.0 . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.6(11) . . ?
C16 C15 H15 120.2 . . ?
C12 C16 C20 120.2(9) . . ?
C15 C16 C12 117.3(9) . . ?
C15 C16 C20 122.5(9) . . ?
O11 C20 C16 112.1(9) . . ?
O12 C20 O11 129.1(9) . . ?
O12 C20 C16 118.7(9) . . ?
O23 C21 Ru21 178.3(14) . . ?
C23 C22 H22 119.8 . . ?
C23 C22 C26 120.3(14) . . ?
C26 C22 H22 119.8 . . ?
N21 C23 C22 122.4(15) . . ?
N21 C23 H23 118.8 . . ?
C22 C23 H23 118.8 . . ?
N21 C24 H24 117.6 . . ?
N21 C24 C25 124.8(12) . . ?
C25 C24 H24 117.6 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.1(13) . . ?
C26 C25 H25 119.9 . . ?
C22 C26 C27 120.8(13) . . ?
C25 C26 C22 117.1(13) . . ?
C25 C26 C27 122.1(14) . . ?
O21 C27 C26 110.8(12) . . ?
O22 C27 O21 129.1(14) . . ?
O22 C27 C26 120.1(14) . . ?
O33 C31 Ru31 175.0(14) . . ?
C33 C32 H32 119.8 . . ?
C33 C32 C36 120.3(10) . . ?
C36 C32 H32 119.8 . . ?
N31 C33 C32 122.3(10) . . ?
N31 C33 H33 118.8 . . ?
C32 C33 H33 118.8 . . ?
N31 C34 H34 118.4 . . ?
N31 C34 C35 123.3(10) . . ?
C35 C34 H34 118.4 . . ?
C34 C35 H35 120.3 . . ?
C34 C35 C36 119.3(10) . . ?
C36 C35 H35 120.3 . . ?
C32 C36 C35 117.2(9) . . ?
C32 C36 C37 122.0(9) . . ?
C35 C36 C37 120.8(9) . . ?
O31 C37 O32 124.3(10) . . ?
O31 C37 C36 116.1(9) . . ?
O32 C37 C36 119.5(9) . . ?
N12 C101 C102 107.4(11) . . ?
C127 C101 N12 125.3(12) . . ?
C127 C101 C102 127.3(13) . . ?
C101 C102 H102 125.0 . . ?
C103 C102 C101 109.9(12) . . ?
C103 C102 H102 125.0 . . ?
C102 C103 H103 127.6 . . ?
C102 C103 C104 104.8(13) . . ?
C104 C103 H103 127.6 . . ?
N12 C104 C103 111.8(11) . . ?
N12 C104 C105 124.2(12) . . ?
C105 C104 C103 124.0(12) . . ?
C104 C105 H105 116.4 . . ?
C104 C105 C106 127.1(12) . . ?
C106 C105 H105 116.4 . . ?
N13 C106 C105 125.4(11) . . ?
N13 C106 C107 109.6(11) . . ?
C105 C106 C107 125.0(11) . . ?
C106 C107 H107 126.2 . . ?
C108 C107 C106 107.6(11) . . ?
C108 C107 H107 126.2 . . ?
C107 C108 H108 125.9 . . ?
C107 C108 C109 108.2(11) . . ?
C109 C108 H108 125.9 . . ?
N13 C109 C108 108.3(10) . . ?
N13 C109 C110 125.7(9) . . ?
C110 C109 C108 126.0(11) . . ?
C109 C110 C111 117.9(10) . . ?
C109 C110 C118 124.9(10) . . ?
C118 C110 C111 117.2(10) . . ?
C112 C111 C110 122.1(10) . . ?
C112 C111 C117 117.0(11) . . ?
C117 C111 C110 120.8(11) . . ?
C111 C112 H112 120.1 . . ?
C113 C112 C111 119.8(11) . . ?
C113 C112 H112 120.1 . . ?
C112 C113 H113 118.4 . . ?
C114 C113 C112 123.1(13) . . ?
C114 C113 H113 118.4 . . ?
C113 C114 C115 120.2(14) . . ?
C113 C114 C116 117.5(12) . . ?
C116 C114 C115 122.4(13) . . ?
C114 C115 H11A 109.5 . . ?
C114 C115 H11B 109.5 . . ?
C114 C115 H11C 109.5 . . ?
H11A C115 H11B 109.5 . . ?
H11A C115 H11C 109.5 . . ?
H11B C115 H11C 109.5 . . ?
C114 C116 H116 119.3 . . ?
C117 C116 C114 121.3(12) . . ?
C117 C116 H116 119.3 . . ?
C111 C117 H117 119.4 . . ?
C116 C117 C111 121.2(12) . . ?
C116 C117 H117 119.4 . . ?
N14 C118 C110 123.9(10) . . ?
N14 C118 C119 109.2(9) . . ?
C119 C118 C110 126.9(10) . . ?
C118 C119 H119 125.8 . . ?
C120 C119 C118 108.5(10) . . ?
C120 C119 H119 125.8 . . ?
C119 C120 H120 126.6 . . ?
C119 C120 C121 106.8(10) . . ?
C121 C120 H120 126.6 . . ?
N14 C121 C120 109.7(9) . . ?
N14 C121 C122 125.2(11) . . ?
C122 C121 C120 125.0(11) . . ?
C121 C122 H122 116.5 . . ?
C121 C122 C123 127.1(11) . . ?
C123 C122 H122 116.5 . . ?
N15 C123 C122 125.5(10) . . ?
N15 C123 C124 108.9(11) . . ?
C122 C123 C124 125.6(11) . . ?
C123 C124 H124 126.8 . . ?
C125 C124 C123 106.3(11) . . ?
C125 C124 H124 126.8 . . ?
C124 C125 H125 124.8 . . ?
C124 C125 C126 110.3(11) . . ?
C126 C125 H125 124.8 . . ?
N15 C126 C125 106.5(11) . . ?
N15 C126 C127 124.7(11) . . ?
C127 C126 C125 128.9(12) . . ?
C101 C127 C126 127.0(12) . . ?
C101 C127 C128 117.6(13) . . ?
C126 C127 C128 115.4(12) . . ?
C129 C128 C127 124.4(19) . . ?
C129 C128 C134 115.2(18) . . ?
C134 C128 C127 120.3(17) . . ?
C128 C129 H129 116.6 . . ?
C128 C129 C130 127(3) . . ?
C130 C129 H129 116.6 . . ?
C129 C130 H130 120.3 . . ?
C131 C130 C129 119(4) . . ?
C131 C130 H130 120.3 . . ?
C130 C131 C132 124(4) . . ?
C130 C131 C133 119(3) . . ?
C133 C131 C132 116(4) . . ?
C131 C132 H13A 109.5 . . ?
C131 C132 H13B 109.5 . . ?
C131 C132 H13C 109.5 . . ?
H13A C132 H13B 109.5 . . ?
H13A C132 H13C 109.5 . . ?
H13B C132 H13C 109.5 . . ?
C131 C133 H133 119.5 . . ?
C134 C133 C131 121(3) . . ?
C134 C133 H133 119.5 . . ?
C128 C134 H134 121.0 . . ?
C133 C134 C128 118(2) . . ?
C133 C134 H134 121.0 . . ?
N22 C201 C227 125.6(18) . . ?
C202 C201 N22 107.4(19) . . ?
C202 C201 C227 127.1(17) . . ?
C201 C202 H202 125.3 . . ?
C203 C202 C201 109.4(17) . . ?
C203 C202 H202 125.3 . . ?
C202 C203 H203 127.0 . . ?
C202 C203 C204 106.0(19) . . ?
C204 C203 H203 127.0 . . ?
N22 C204 C203 108.2(16) . . ?
N22 C204 C205 126.3(15) . . ?
C205 C204 C203 125.5(19) . . ?
C204 C205 H205 116.2 . . ?
C206 C205 C204 127.7(16) . . ?
C206 C205 H205 116.2 . . ?
N23 C206 C205 124.8(13) . . ?
N23 C206 C207 108.1(12) . . ?
C205 C206 C207 127.0(14) . . ?
C206 C207 H207 126.0 . . ?
C208 C207 C206 107.9(12) . . ?
C208 C207 H207 126.0 . . ?
C207 C208 H208 126.0 . . ?
C207 C208 C209 108.0(11) . . ?
C209 C208 H208 126.0 . . ?
N23 C209 C208 107.4(11) . . ?
C210 C209 N23 125.2(11) . . ?
C210 C209 C208 127.3(11) . . ?
C209 C210 C211 119.3(11) . . ?
C209 C210 C218 126.1(11) . . ?
C218 C210 C211 114.5(11) . . ?
C212 C211 C210 120.1(11) . . ?
C217 C211 C210 121.7(11) . . ?
C217 C211 C212 118.0(11) . . ?
C211 C212 H212 119.4 . . ?
C213 C212 C211 121.1(12) . . ?
C213 C212 H212 119.4 . . ?
C212 C213 H213 119.3 . . ?
C212 C213 C214 121.4(12) . . ?
C214 C213 H213 119.3 . . ?
C213 C214 C215 122.1(12) . . ?
C216 C214 C213 116.9(12) . . ?
C216 C214 C215 121.0(13) . . ?
C214 C215 H21A 109.5 . . ?
C214 C215 H21B 109.5 . . ?
C214 C215 H21C 109.5 . . ?
H21A C215 H21B 109.5 . . ?
H21A C215 H21C 109.5 . . ?
H21B C215 H21C 109.5 . . ?
C214 C216 H216 119.7 . . ?
C217 C216 C214 120.7(13) . . ?
C217 C216 H216 119.7 . . ?
C211 C217 C216 121.8(12) . . ?
C211 C217 H217 119.1 . . ?
C216 C217 H217 119.1 . . ?
N24 C218 C219 109.6(11) . . ?
C210 C218 N24 124.5(12) . . ?
C210 C218 C219 125.7(11) . . ?
C218 C219 H219 126.5 . . ?
C220 C219 C218 106.9(12) . . ?
C220 C219 H219 126.5 . . ?
C219 C220 H220 126.3 . . ?
C219 C220 C221 107.4(13) . . ?
C221 C220 H220 126.3 . . ?
N24 C221 C220 110.8(12) . . ?
N24 C221 C222 122.5(15) . . ?
C222 C221 C220 126.7(15) . . ?
C221 C222 H222 115.6 . . ?
C223 C222 C221 128.8(17) . . ?
C223 C222 H222 115.6 . . ?
N25 C223 C224 110.3(19) . . ?
C222 C223 N25 126.1(14) . . ?
C222 C223 C224 124(2) . . ?
C223 C224 H224 125.9 . . ?
C225 C224 C223 108(2) . . ?
C225 C224 H224 125.9 . . ?
C224 C225 H225 125.4 . . ?
C224 C225 C226 109.1(17) . . ?
C226 C225 H225 125.4 . . ?
N25 C226 C225 103.2(19) . . ?
C227 C226 N25 127.8(18) . . ?
C227 C226 C225 128.8(17) . . ?
C201 C227 C228 115(2) . . ?
C226 C227 C201 125.3(16) . . ?
C226 C227 C228 120(2) . . ?
C229 C228 C227 122(2) . . ?
C234 C228 C227 122.6(19) . . ?
C234 C228 C229 112(2) . . ?
C228 C229 H229 118.9 . . ?
C228 C229 C230 122(3) . . ?
C230 C229 H229 118.9 . . ?
C229 C230 H230 120.8 . . ?
C231 C230 C229 118(3) . . ?
C231 C230 H230 120.8 . . ?
C230 C231 C232 116(3) . . ?
C230 C231 C233 109(3) . . ?
C233 C231 C232 119(3) . . ?
C231 C232 H23A 109.5 . . ?
C231 C232 H23B 109.5 . . ?
C231 C232 H23C 109.5 . . ?
H23A C232 H23B 109.5 . . ?
H23A C232 H23C 109.5 . . ?
H23B C232 H23C 109.5 . . ?
C231 C233 H233 120.8 . . ?
C231 C233 C234 118(3) . . ?
C234 C233 H233 120.8 . . ?
C228 C234 C233 124(3) . . ?
C228 C234 H234 117.9 . . ?
C233 C234 H234 117.9 . . ?
N32 C301 C302 108.8(19) . . ?
N32 C301 C327 122.4(17) . . ?
C327 C301 C302 128.9(15) . . ?
C301 C302 H302 126.4 . . ?
C303 C302 C301 107.3(15) . . ?
C303 C302 H302 126.4 . . ?
C302 C303 H303 125.5 . . ?
C302 C303 C304 109(2) . . ?
C304 C303 H303 125.5 . . ?
N32 C304 C303 109.6(17) . . ?
N32 C304 C305 126.4(15) . . ?
C305 C304 C303 124(2) . . ?
C304 C305 H305 116.6 . . ?
C306 C305 C304 126.8(16) . . ?
C306 C305 H305 116.6 . . ?
N33 C306 C305 124.5(14) . . ?
N33 C306 C307 109.0(12) . . ?
C307 C306 C305 126.5(16) . . ?
C306 C307 H307 126.3 . . ?
C308 C307 C306 107.4(14) . . ?
C308 C307 H307 126.3 . . ?
C307 C308 H308 125.3 . . ?
C307 C308 C309 109.5(12) . . ?
C309 C308 H308 125.3 . . ?
N33 C309 C308 106.8(12) . . ?
N33 C309 C310 124.3(12) . . ?
C310 C309 C308 128.9(11) . . ?
C309 C310 C311 116.6(11) . . ?
C318 C310 C309 126.1(11) . . ?
C318 C310 C311 117.1(11) . . ?
C312 C311 C310 119.1(10) . . ?
C312 C311 C317 118.5(10) . . ?
C317 C311 C310 122.2(10) . . ?
C311 C312 H312 119.7 . . ?
C311 C312 C313 120.6(12) . . ?
C313 C312 H312 119.7 . . ?
C312 C313 H313 119.4 . . ?
C314 C313 C312 121.2(12) . . ?
C314 C313 H313 119.4 . . ?
C313 C314 C315 120.9(12) . . ?
C316 C314 C313 118.1(11) . . ?
C316 C314 C315 120.9(12) . . ?
C314 C315 H31A 109.5 . . ?
C314 C315 H31B 109.5 . . ?
C314 C315 H31C 109.5 . . ?
H31A C315 H31B 109.5 . . ?
H31A C315 H31C 109.5 . . ?
H31B C315 H31C 109.5 . . ?
C314 C316 H316 119.0 . . ?
C314 C316 C317 121.9(12) . . ?
C317 C316 H316 119.0 . . ?
C311 C317 H317 120.2 . . ?
C316 C317 C311 119.7(12) . . ?
C316 C317 H317 120.2 . . ?
N34 C318 C319 107.3(11) . . ?
C310 C318 N34 125.8(12) . . ?
C310 C318 C319 126.9(11) . . ?
C318 C319 H319 125.6 . . ?
C320 C319 C318 108.9(12) . . ?
C320 C319 H319 125.6 . . ?
C319 C320 H320 126.8 . . ?
C319 C320 C321 106.3(13) . . ?
C321 C320 H320 126.8 . . ?
N34 C321 C320 109.9(11) . . ?
N34 C321 C322 124.9(14) . . ?
C322 C321 C320 125.1(14) . . ?
C321 C322 H322 116.7 . . ?
C321 C322 C323 126.6(15) . . ?
C323 C322 H322 116.7 . . ?
N35 C323 C322 127.1(13) . . ?
N35 C323 C324 110.0(16) . . ?
C322 C323 C324 122.9(19) . . ?
C323 C324 H324 128.2 . . ?
C325 C324 C323 103.6(18) . . ?
C325 C324 H324 128.2 . . ?
C324 C325 H325 124.7 . . ?
C324 C325 C326 110.6(15) . . ?
C326 C325 H325 124.7 . . ?
N35 C326 C325 107.9(18) . . ?
N35 C326 C327 125.0(17) . . ?
C327 C326 C325 126.7(16) . . ?
C301 C327 C328 117.7(18) . . ?
C326 C327 C301 126.8(14) . . ?
C326 C327 C328 116(2) . . ?
C329 C328 C327 121.6(17) . . ?
C334 C328 C327 119.2(18) . . ?
C334 C328 C329 119.1(16) . . ?
C328 C329 H329 119.1 . . ?
C330 C329 C328 122(2) . . ?
C330 C329 H329 119.1 . . ?
C329 C330 H330 120.6 . . ?
C329 C330 C331 119(2) . . ?
C331 C330 H330 120.6 . . ?
C330 C331 C332 119(3) . . ?
C330 C331 C333 121.6(16) . . ?
C333 C331 C332 119(3) . . ?
C331 C332 H33A 109.5 . . ?
C331 C332 H33B 109.5 . . ?
C331 C332 H33C 109.5 . . ?
H33A C332 H33B 109.5 . . ?
H33A C332 H33C 109.5 . . ?
H33B C332 H33C 109.5 . . ?
C331 C333 H333 122.3 . . ?
C331 C333 C334 115(3) . . ?
C334 C333 H333 122.3 . . ?
C328 C334 C333 123(2) . . ?
C328 C334 H334 118.4 . . ?
C333 C334 H334 118.4 . . ?
N41 Ru41 O41 87.7(3) . . ?
N42 Ru41 O41 89.9(3) . . ?
N42 Ru41 N41 90.8(4) . . ?
N43 Ru41 O41 86.9(3) . . ?
N43 Ru41 N41 174.6(4) . . ?
N43 Ru41 N42 88.4(4) . . ?
N44 Ru41 O41 84.2(3) . . ?
N44 Ru41 N41 88.5(4) . . ?
N44 Ru41 N42 174.2(4) . . ?
N44 Ru41 N43 91.7(4) . . ?
C41 Ru41 O41 177.4(5) . . ?
C41 Ru41 N41 93.2(5) . . ?
C41 Ru41 N42 92.5(5) . . ?
C41 Ru41 N43 92.2(5) . . ?
C41 Ru41 N44 93.4(5) . . ?
Ru41 O41 H41A 112.1(6) . . ?
Ru41 O41 H41B 111.7(6) . . ?
H41A O41 H41B 102.1(7) . . ?
C401 N41 Ru41 127.3(9) . . ?
C401 N41 C404 109.0(11) . . ?
C404 N41 Ru41 123.6(9) . . ?
C406 N42 Ru41 125.2(8) . . ?
C406 N42 C409 106.7(10) . . ?
C409 N42 Ru41 127.9(7) . . ?
C418 N43 Ru41 128.1(7) . . ?
C421 N43 Ru41 124.1(7) . . ?
C421 N43 C418 107.8(9) . . ?
C423 N44 Ru41 125.2(7) . . ?
C423 N44 C426 106.0(10) . . ?
C426 N44 Ru41 128.7(8) . . ?
O42 C41 Ru41 179.1(12) . . ?
N41 C401 C402 106.9(13) . . ?
N41 C401 C427 125.4(12) . . ?
C427 C401 C402 127.6(12) . . ?
C401 C402 H402 125.4 . . ?
C403 C402 C401 109.2(12) . . ?
C403 C402 H402 125.4 . . ?
C402 C403 H403 126.7 . . ?
C402 C403 C404 106.6(14) . . ?
C404 C403 H403 126.7 . . ?
N41 C404 C403 108.1(14) . . ?
N41 C404 C405 127.3(12) . . ?
C405 C404 C403 124.6(14) . . ?
C404 C405 H405 116.6 . . ?
C404 C405 C406 126.8(13) . . ?
C406 C405 H405 116.6 . . ?
N42 C406 C405 125.2(13) . . ?
N42 C406 C407 110.9(11) . . ?
C405 C406 C407 123.8(12) . . ?
C406 C407 H407 127.4 . . ?
C408 C407 C406 105.3(12) . . ?
C408 C407 H407 127.4 . . ?
C407 C408 H408 125.6 . . ?
C407 C408 C409 108.8(12) . . ?
C409 C408 H408 125.6 . . ?
N42 C409 C408 108.2(10) . . ?
N42 C409 C410 125.2(10) . . ?
C410 C409 C408 126.6(11) . . ?
C409 C410 C411 116.4(10) . . ?
C418 C410 C409 125.2(10) . . ?
C418 C410 C411 118.3(10) . . ?
C412 C411 C410 120.5(11) . . ?
C417 C411 C410 121.5(11) . . ?
C417 C411 C412 118.0(11) . . ?
C411 C412 H412 119.4 . . ?
C413 C412 C411 121.2(12) . . ?
C413 C412 H412 119.4 . . ?
C412 C413 H413 119.9 . . ?
C414 C413 C412 120.2(12) . . ?
C414 C413 H413 119.9 . . ?
C413 C414 C415 120.0(13) . . ?
C413 C414 C416 118.6(12) . . ?
C416 C414 C415 121.4(14) . . ?
C414 C415 H41C 109.5 . . ?
C414 C415 H41D 109.5 . . ?
C414 C415 H41E 109.5 . . ?
H41C C415 H41D 109.5 . . ?
H41C C415 H41E 109.5 . . ?
H41D C415 H41E 109.5 . . ?
C414 C416 H416 119.1 . . ?
C417 C416 C414 121.8(13) . . ?
C417 C416 H416 119.1 . . ?
C411 C417 C416 120.2(12) . . ?
C411 C417 H417 119.9 . . ?
C416 C417 H417 119.9 . . ?
N43 C418 C410 125.1(10) . . ?
N43 C418 C419 108.7(9) . . ?
C410 C418 C419 126.2(10) . . ?
C418 C419 H419 126.0 . . ?
C420 C419 C418 108.1(10) . . ?
C420 C419 H419 126.0 . . ?
C419 C420 H420 126.3 . . ?
C419 C420 C421 107.3(10) . . ?
C421 C420 H420 126.3 . . ?
N43 C421 C420 108.0(10) . . ?
N43 C421 C422 127.3(10) . . ?
C422 C421 C420 124.6(11) . . ?
C421 C422 H422 117.6 . . ?
C421 C422 C423 124.9(11) . . ?
C423 C422 H422 117.6 . . ?
N44 C423 C422 126.3(10) . . ?
N44 C423 C424 109.3(11) . . ?
C422 C423 C424 124.4(12) . . ?
C423 C424 H424 127.0 . . ?
C425 C424 C423 106.0(12) . . ?
C425 C424 H424 127.0 . . ?
C424 C425 H425 125.7 . . ?
C424 C425 C426 108.6(12) . . ?
C426 C425 H425 125.7 . . ?
N44 C426 C427 123.7(11) . . ?
C425 C426 N44 110.1(12) . . ?
C425 C426 C427 126.2(12) . . ?
C401 C427 C428 117.3(12) . . ?
C426 C427 C401 126.2(12) . . ?
C426 C427 C428 116.5(12) . . ?
C429 C428 C427 122.6(13) . . ?
C429 C428 C434 117.2(14) . . ?
C434 C428 C427 119.8(12) . . ?
C428 C429 H429 119.9 . . ?
C428 C429 C430 120.2(14) . . ?
C430 C429 H429 119.9 . . ?
C429 C430 H430 118.1 . . ?
C431 C430 C429 123.8(13) . . ?
C431 C430 H430 118.1 . . ?
C430 C431 C432 121.4(15) . . ?
C430 C431 C433 114.0(15) . . ?
C433 C431 C432 122.7(17) . . ?
C431 C432 H43A 109.5 . . ?
C431 C432 H43B 109.5 . . ?
C431 C432 H43C 109.5 . . ?
H43A C432 H43B 109.5 . . ?
H43A C432 H43C 109.5 . . ?
H43B C432 H43C 109.5 . . ?
C431 C433 H433 119.4 . . ?
C431 C433 C434 121.3(17) . . ?
C434 C433 H433 119.4 . . ?
C428 C434 C433 121.0(15) . . ?
C428 C434 H434 119.5 . . ?
C433 C434 H434 119.5 . . ?
D1A C1 D1B 109.5 . . ?
D1A C1 D1C 109.5 . . ?
D1B C1 D1C 109.5 . . ?
C6 C1 D1A 109.5 . . ?
C6 C1 D1B 109.5 . . ?
C6 C1 D1C 109.5 . . ?
O1 C6 C1 123(3) . . ?
O1 C6 C10 122(3) . . ?
C10 C6 C1 115(3) . . ?
C6 C10 D10A 109.5 . . ?
C6 C10 D10B 109.5 . . ?
C6 C10 D10C 109.5 . . ?
D10A C10 D10B 109.5 . . ?
D10A C10 D10C 109.5 . . ?
D10B C10 D10C 109.5 . . ?
O2 C2 C17 116(3) . . ?
O2 C2 C18 118(2) . . ?
C18 C2 C17 126(3) . . ?
C2 C17 D17A 109.5 . . ?
C2 C17 D17B 109.5 . . ?
C2 C17 D17C 109.5 . . ?
D17A C17 D17B 109.5 . . ?
D17A C17 D17C 109.5 . . ?
D17B C17 D17C 109.5 . . ?
C2 C18 D18A 109.5 . . ?
C2 C18 D18B 109.5 . . ?
C2 C18 D18C 109.5 . . ?
D18A C18 D18B 109.5 . . ?
D18A C18 D18C 109.5 . . ?
D18B C18 D18C 109.5 . . ?
D3A C3 D3B 109.5 . . ?
D3A C3 D3C 109.5 . . ?
D3B C3 D3C 109.5 . . ?
C7 C3 D3A 109.5 . . ?
C7 C3 D3B 109.5 . . ?
C7 C3 D3C 109.5 . . ?
O5 C7 C3 124(5) . . ?
O5 C7 C8 126(3) . . ?
C3 C7 C8 108(4) . . ?
D4A C4 D4B 109.5 . . ?
D4A C4 D4C 109.5 . . ?
D4B C4 D4C 109.5 . . ?
C5 C4 D4A 109.5 . . ?
C5 C4 D4B 109.5 . . ?
C5 C4 D4C 109.5 . . ?
O15 C5 C4 119(3) . . ?
O15 C5 C9 122(3) . . ?
C4 C5 C9 119(3) . . ?
C5 C9 D9A 109.5 . . ?
C5 C9 D9B 109.5 . . ?
C5 C9 D9C 109.5 . . ?
D9A C9 D9B 109.5 . . ?
D9A C9 D9C 109.5 . . ?
D9B C9 D9C 109.5 . . ?
C51 N51 C71 112(2) . . ?
C51 N51 C81 95(2) . . ?
C51 N51 C61 108(2) . . ?
C71 N51 C81 131(2) . . ?
C71 N51 C61 102(2) . . ?
C81 N51 C61 109(2) . . ?
N51 C51 H51A 108.6 . . ?
N51 C51 H51B 108.6 . . ?
H51A C51 H51B 107.6 . . ?
C52 C51 N51 115(2) . . ?
C52 C51 H51A 108.6 . . ?
C52 C51 H51B 108.6 . . ?
N51 C71 H71A 110.8 . . ?
N51 C71 H71B 110.7 . . ?
H71A C71 H71B 108.8 . . ?
C72 C71 N51 105(2) . . ?
C72 C71 H71A 110.7 . . ?
C72 C71 H71B 110.7 . . ?
N51 C81 H81A 108.8 . . ?
N51 C81 H81B 108.8 . . ?
H81A C81 H81B 107.7 . . ?
C82 C81 N51 114(3) . . ?
C82 C81 H81A 108.8 . . ?
C82 C81 H81B 108.8 . . ?
C51 C52 H52A 108.8 . . ?
C51 C52 H52B 108.8 . . ?
C51 C52 C53 114(2) . . ?
H52A C52 H52B 107.7 . . ?
C53 C52 H52A 108.8 . . ?
C53 C52 H52B 108.8 . . ?
H62A C62 H62B 108.8 . . ?
C61 C62 H62A 110.8 . . ?
C61 C62 H62B 110.8 . . ?
C61 C62 C63 105(2) . . ?
C63 C62 H62A 110.8 . . ?
C63 C62 H62B 110.8 . . ?
N51 C61 H61A 109.7 . . ?
N51 C61 H61B 109.7 . . ?
C62 C61 N51 110(3) . . ?
C62 C61 H61A 109.7 . . ?
C62 C61 H61B 109.7 . . ?
H61A C61 H61B 108.2 . . ?
H73A C73 H73B 108.2 . . ?
C72 C73 H73A 109.7 . . ?
C72 C73 H73B 109.7 . . ?
C72 C73 C74 110(2) . . ?
C74 C73 H73A 109.7 . . ?
C74 C73 H73B 109.7 . . ?
C71 C72 H72A 111.1 . . ?
C71 C72 H72B 111.1 . . ?
C73 C72 C71 103.4(19) . . ?
C73 C72 H72A 111.1 . . ?
C73 C72 H72B 111.1 . . ?
H72A C72 H72B 109.0 . . ?
C62 C63 H63A 109.8 . . ?
C62 C63 H63B 109.8 . . ?
H63A C63 H63B 108.3 . . ?
C64 C63 C62 109(2) . . ?
C64 C63 H63A 109.8 . . ?
C64 C63 H63B 109.8 . . ?
C52 C53 H53A 108.7 . . ?
C52 C53 H53B 108.7 . . ?
C52 C53 C54 114(3) . . ?
H53A C53 H53B 107.6 . . ?
C54 C53 H53A 108.7 . . ?
C54 C53 H53B 108.7 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C84 C83 H83A 108.5 . . ?
C84 C83 H83B 108.5 . . ?
C84 C83 C82 115(3) . . ?
H83A C83 H83B 107.5 . . ?
C82 C83 H83A 108.5 . . ?
C82 C83 H83B 108.5 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C81 C82 H82A 109.9 . . ?
C81 C82 H82B 109.9 . . ?
C83 C82 C81 109(2) . . ?
C83 C82 H82A 109.9 . . ?
C83 C82 H82B 109.9 . . ?
H82A C82 H82B 108.3 . . ?
C7 C8 D8A 109.5 . . ?
C7 C8 D8B 109.5 . . ?
C7 C8 D8C 109.5 . . ?
D8A C8 D8B 109.5 . . ?
D8A C8 D8C 109.5 . . ?
D8B C8 D8C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Mo1 2.7810(12) . ?
I1 Mo2 2.7918(11) . ?
I1 Mo3 2.7839(12) . ?
I2 Mo1 2.7642(11) . ?
I2 Mo2 2.7441(10) . ?
I2 Mo3 2.7696(12) 2_666 ?
I3 Mo1 2.8031(11) 2_666 ?
I3 Mo2 2.7898(10) . ?
I3 Mo3 2.8041(10) 2_666 ?
I4 Mo1 2.7626(12) . ?
I4 Mo2 2.7734(10) 2_666 ?
I4 Mo3 2.7783(10) 2_666 ?
Ru11 N11 2.187(8) . ?
Ru11 N12 2.048(10) . ?
Ru11 N13 2.046(9) . ?
Ru11 N14 2.035(9) . ?
Ru11 N15 2.049(8) . ?
Ru11 C11 1.815(11) . ?
Ru21 N21 2.160(11) . ?
Ru21 N22 2.044(14) . ?
Ru21 N23 2.055(10) . ?
Ru21 N24 2.020(12) . ?
Ru21 N25 2.062(12) . ?
Ru21 C21 1.835(15) . ?
Ru31 N31 2.167(9) . ?
Ru31 N32 2.044(14) . ?
Ru31 N33 2.064(11) . ?
Ru31 N34 2.046(11) . ?
Ru31 N35 2.064(13) . ?
Ru31 C31 1.817(12) . ?
Mo1 Mo2 2.6777(13) 2_666 ?
Mo1 Mo2 2.6710(11) . ?
Mo1 Mo3 2.6685(11) . ?
Mo1 Mo3 2.6587(11) 2_666 ?
Mo1 O11 2.111(7) . ?
Mo2 Mo3 2.6730(13) 2_666 ?
Mo2 Mo3 2.6634(12) . ?
Mo2 O21 2.121(8) . ?
Mo3 O31 2.103(7) . ?
O11 C20 1.262(12) . ?
O12 C20 1.228(13) . ?
O13 C11 1.178(14) . ?
O21 C27 1.275(15) . ?
O22 C27 1.224(16) . ?
O23 C21 1.139(15) . ?
O31 C37 1.254(12) . ?
O32 C37 1.255(12) . ?
O33 C31 1.167(14) . ?
N11 C13 1.341(12) . ?
N11 C14 1.333(13) . ?
N12 C101 1.405(15) . ?
N12 C104 1.375(15) . ?
N13 C106 1.375(14) . ?
N13 C109 1.375(14) . ?
N14 C118 1.393(13) . ?
N14 C121 1.387(13) . ?
N15 C123 1.386(15) . ?
N15 C126 1.391(15) . ?
N21 C23 1.346(18) . ?
N21 C24 1.356(16) . ?
N22 C201 1.404(19) . ?
N22 C204 1.31(2) . ?
N23 C206 1.364(17) . ?
N23 C209 1.400(15) . ?
N24 C218 1.404(15) . ?
N24 C221 1.395(17) . ?
N25 C223 1.37(2) . ?
N25 C226 1.39(2) . ?
N31 C33 1.332(14) . ?
N31 C34 1.349(13) . ?
N32 C301 1.396(18) . ?
N32 C304 1.34(2) . ?
N33 C306 1.374(18) . ?
N33 C309 1.380(14) . ?
N34 C318 1.383(14) . ?
N34 C321 1.371(16) . ?
N35 C323 1.34(2) . ?
N35 C326 1.361(18) . ?
C12 H12 0.9500 . ?
C12 C13 1.376(13) . ?
C12 C16 1.387(14) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.369(14) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(14) . ?
C16 C20 1.526(13) . ?
C22 H22 0.9500 . ?
C22 C23 1.38(2) . ?
C22 C26 1.41(2) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.376(17) . ?
C25 H25 0.9500 . ?
C25 C26 1.324(17) . ?
C26 C27 1.520(19) . ?
C32 H32 0.9500 . ?
C32 C33 1.363(15) . ?
C32 C36 1.383(14) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C34 C35 1.353(15) . ?
C35 H35 0.9500 . ?
C35 C36 1.389(13) . ?
C36 C37 1.481(14) . ?
C101 C102 1.441(18) . ?
C101 C127 1.345(18) . ?
C102 H102 0.9500 . ?
C102 C103 1.363(19) . ?
C103 H103 0.9500 . ?
C103 C104 1.435(18) . ?
C104 C105 1.395(17) . ?
C105 H105 0.9500 . ?
C105 C106 1.398(17) . ?
C106 C107 1.430(16) . ?
C107 H107 0.9500 . ?
C107 C108 1.314(17) . ?
C108 H108 0.9500 . ?
C108 C109 1.449(15) . ?
C109 C110 1.407(16) . ?
C110 C111 1.474(16) . ?
C110 C118 1.428(14) . ?
C111 C112 1.402(16) . ?
C111 C117 1.409(15) . ?
C112 H112 0.9500 . ?
C112 C113 1.379(16) . ?
C113 H113 0.9500 . ?
C113 C114 1.371(17) . ?
C114 C115 1.513(18) . ?
C114 C116 1.379(18) . ?
C115 H11A 0.9800 . ?
C115 H11B 0.9800 . ?
C115 H11C 0.9800 . ?
C116 H116 0.9500 . ?
C116 C117 1.377(17) . ?
C117 H117 0.9500 . ?
C118 C119 1.408(15) . ?
C119 H119 0.9500 . ?
C119 C120 1.359(15) . ?
C120 H120 0.9500 . ?
C120 C121 1.422(16) . ?
C121 C122 1.388(15) . ?
C122 H122 0.9500 . ?
C122 C123 1.399(16) . ?
C123 C124 1.439(15) . ?
C124 H124 0.9500 . ?
C124 C125 1.343(18) . ?
C125 H125 0.9500 . ?
C125 C126 1.437(17) . ?
C126 C127 1.398(18) . ?
C127 C128 1.49(2) . ?
C128 C129 1.35(3) . ?
C128 C134 1.42(2) . ?
C129 H129 0.9500 . ?
C129 C130 1.39(3) . ?
C130 H130 0.9500 . ?
C130 C131 1.25(5) . ?
C131 C132 1.56(3) . ?
C131 C133 1.46(4) . ?
C132 H13A 0.9800 . ?
C132 H13B 0.9800 . ?
C132 H13C 0.9800 . ?
C133 H133 0.9500 . ?
C133 C134 1.39(3) . ?
C134 H134 0.9500 . ?
C201 C202 1.40(3) . ?
C201 C227 1.42(3) . ?
C202 H202 0.9500 . ?
C202 C203 1.33(3) . ?
C203 H203 0.9500 . ?
C203 C204 1.49(2) . ?
C204 C205 1.40(2) . ?
C205 H205 0.9500 . ?
C205 C206 1.37(2) . ?
C206 C207 1.450(18) . ?
C207 H207 0.9500 . ?
C207 C208 1.350(18) . ?
C208 H208 0.9500 . ?
C208 C209 1.441(17) . ?
C209 C210 1.376(17) . ?
C210 C211 1.509(16) . ?
C210 C218 1.393(16) . ?
C211 C212 1.392(16) . ?
C211 C217 1.378(16) . ?
C212 H212 0.9500 . ?
C212 C213 1.382(17) . ?
C213 H213 0.9500 . ?
C213 C214 1.407(18) . ?
C214 C215 1.511(18) . ?
C214 C216 1.404(18) . ?
C215 H21A 0.9800 . ?
C215 H21B 0.9800 . ?
C215 H21C 0.9800 . ?
C216 H216 0.9500 . ?
C216 C217 1.392(16) . ?
C217 H217 0.9500 . ?
C218 C219 1.436(18) . ?
C219 H219 0.9500 . ?
C219 C220 1.384(18) . ?
C220 H220 0.9500 . ?
C220 C221 1.41(2) . ?
C221 C222 1.411(18) . ?
C222 H222 0.9500 . ?
C222 C223 1.33(3) . ?
C223 C224 1.42(2) . ?
C224 H224 0.9500 . ?
C224 C225 1.29(3) . ?
C225 H225 0.9500 . ?
C225 C226 1.55(3) . ?
C226 C227 1.30(3) . ?
C227 C228 1.52(2) . ?
C228 C229 1.34(3) . ?
C228 C234 1.31(3) . ?
C229 H229 0.9500 . ?
C229 C230 1.39(3) . ?
C230 H230 0.9500 . ?
C230 C231 1.35(4) . ?
C231 C232 1.59(3) . ?
C231 C233 1.37(4) . ?
C232 H23A 0.9800 . ?
C232 H23B 0.9800 . ?
C232 H23C 0.9800 . ?
C233 H233 0.9500 . ?
C233 C234 1.39(3) . ?
C234 H234 0.9500 . ?
C301 C302 1.43(3) . ?
C301 C327 1.42(3) . ?
C302 H302 0.9500 . ?
C302 C303 1.29(3) . ?
C303 H303 0.9500 . ?
C303 C304 1.43(2) . ?
C304 C305 1.42(2) . ?
C305 H305 0.9500 . ?
C305 C306 1.410(18) . ?
C306 C307 1.409(19) . ?
C307 H307 0.9500 . ?
C307 C308 1.320(18) . ?
C308 H308 0.9500 . ?
C308 C309 1.425(19) . ?
C309 C310 1.397(18) . ?
C310 C311 1.514(15) . ?
C310 C318 1.378(17) . ?
C311 C312 1.371(16) . ?
C311 C317 1.388(16) . ?
C312 H312 0.9500 . ?
C312 C313 1.380(16) . ?
C313 H313 0.9500 . ?
C313 C314 1.379(17) . ?
C314 C315 1.516(16) . ?
C314 C316 1.352(17) . ?
C315 H31A 0.9800 . ?
C315 H31B 0.9800 . ?
C315 H31C 0.9800 . ?
C316 H316 0.9500 . ?
C316 C317 1.388(16) . ?
C317 H317 0.9500 . ?
C318 C319 1.466(18) . ?
C319 H319 0.9500 . ?
C319 C320 1.339(18) . ?
C320 H320 0.9500 . ?
C320 C321 1.450(19) . ?
C321 C322 1.400(18) . ?
C322 H322 0.9500 . ?
C322 C323 1.40(2) . ?
C323 C324 1.472(19) . ?
C324 H324 0.9500 . ?
C324 C325 1.34(3) . ?
C325 H325 0.9500 . ?
C325 C326 1.42(3) . ?
C326 C327 1.39(3) . ?
C327 C328 1.508(18) . ?
C328 C329 1.40(3) . ?
C328 C334 1.36(3) . ?
C329 H329 0.9500 . ?
C329 C330 1.39(2) . ?
C330 H330 0.9500 . ?
C330 C331 1.42(5) . ?
C331 C332 1.52(2) . ?
C331 C333 1.43(4) . ?
C332 H33A 0.9800 . ?
C332 H33B 0.9800 . ?
C332 H33C 0.9800 . ?
C333 H333 0.9500 . ?
C333 C334 1.46(2) . ?
C334 H334 0.9500 . ?
Ru41 O41 2.200(8) . ?
Ru41 N41 2.073(9) . ?
Ru41 N42 2.056(10) . ?
Ru41 N43 2.052(9) . ?
Ru41 N44 2.034(10) . ?
Ru41 C41 1.786(13) . ?
O41 H41A 0.897(7) . ?
O41 H41B 0.898(8) . ?
O42 C41 1.171(14) . ?
N41 C401 1.356(16) . ?
N41 C404 1.367(17) . ?
N42 C406 1.371(15) . ?
N42 C409 1.372(14) . ?
N43 C418 1.378(13) . ?
N43 C421 1.371(14) . ?
N44 C423 1.364(15) . ?
N44 C426 1.393(15) . ?
C401 C402 1.432(19) . ?
C401 C427 1.407(19) . ?
C402 H402 0.9500 . ?
C402 C403 1.33(2) . ?
C403 H403 0.9500 . ?
C403 C404 1.433(18) . ?
C404 C405 1.38(2) . ?
C405 H405 0.9500 . ?
C405 C406 1.397(18) . ?
C406 C407 1.435(19) . ?
C407 H407 0.9500 . ?
C407 C408 1.356(19) . ?
C408 H408 0.9500 . ?
C408 C409 1.444(17) . ?
C409 C410 1.406(16) . ?
C410 C411 1.493(15) . ?
C410 C418 1.400(15) . ?
C411 C412 1.420(16) . ?
C411 C417 1.377(17) . ?
C412 H412 0.9500 . ?
C412 C413 1.385(17) . ?
C413 H413 0.9500 . ?
C413 C414 1.376(19) . ?
C414 C415 1.509(17) . ?
C414 C416 1.395(19) . ?
C415 H41C 0.9800 . ?
C415 H41D 0.9800 . ?
C415 H41E 0.9800 . ?
C416 H416 0.9500 . ?
C416 C417 1.383(17) . ?
C417 H417 0.9500 . ?
C418 C419 1.432(15) . ?
C419 H419 0.9500 . ?
C419 C420 1.343(15) . ?
C420 H420 0.9500 . ?
C420 C421 1.458(15) . ?
C421 C422 1.390(15) . ?
C422 H422 0.9500 . ?
C422 C423 1.416(16) . ?
C423 C424 1.459(16) . ?
C424 H424 0.9500 . ?
C424 C425 1.354(19) . ?
C425 H425 0.9500 . ?
C425 C426 1.393(17) . ?
C426 C427 1.396(18) . ?
C427 C428 1.510(18) . ?
C428 C429 1.340(17) . ?
C428 C434 1.34(2) . ?
C429 H429 0.9500 . ?
C429 C430 1.419(19) . ?
C430 H430 0.9500 . ?
C430 C431 1.33(2) . ?
C431 C432 1.505(19) . ?
C431 C433 1.38(2) . ?
C432 H43A 0.9800 . ?
C432 H43B 0.9800 . ?
C432 H43C 0.9800 . ?
C433 H433 0.9500 . ?
C433 C434 1.42(2) . ?
C434 H434 0.9500 . ?
O1 C6 1.19(3) . ?
C1 D1A 0.9800 . ?
C1 D1B 0.9800 . ?
C1 D1C 0.9800 . ?
C1 C6 1.52(5) . ?
C6 C10 1.43(4) . ?
C10 D10A 0.9800 . ?
C10 D10B 0.9800 . ?
C10 D10C 0.9800 . ?
O2 C2 1.24(3) . ?
C2 C17 1.42(4) . ?
C2 C18 1.36(4) . ?
C17 D17A 0.9800 . ?
C17 D17B 0.9800 . ?
C17 D17C 0.9800 . ?
C18 D18A 0.9800 . ?
C18 D18B 0.9800 . ?
C18 D18C 0.9800 . ?
O5 C7 1.29(6) . ?
C3 D3A 0.9800 . ?
C3 D3B 0.9800 . ?
C3 D3C 0.9800 . ?
C3 C7 1.47(4) . ?
C7 C8 1.75(8) . ?
O15 C5 1.19(3) . ?
C4 D4A 0.9800 . ?
C4 D4B 0.9800 . ?
C4 D4C 0.9800 . ?
C4 C5 1.33(4) . ?
C5 C9 1.48(4) . ?
C9 D9A 0.9800 . ?
C9 D9B 0.9800 . ?
C9 D9C 0.9800 . ?
N51 C51 1.53(2) . ?
N51 C71 1.56(2) . ?
N51 C81 1.57(2) . ?
N51 C61 1.57(2) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.46(2) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.55(2) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.48(3) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.46(2) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C61 1.52(3) . ?
C62 C63 1.58(3) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C72 1.48(2) . ?
C73 C74 1.51(2) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.49(3) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.52(3) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C84 C83 1.43(3) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C82 1.46(3) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C8 D8A 0.9800 . ?
C8 D8B 0.9800 . ?
C8 D8C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru11 N11 C13 C12 179.5(9) . . . . ?
Ru11 N11 C14 C15 177.4(9) . . . . ?
Ru11 N12 C101 C102 -179.4(8) . . . . ?
Ru11 N12 C101 C127 -1.1(18) . . . . ?
Ru11 N12 C104 C103 179.0(8) . . . . ?
Ru11 N12 C104 C105 0.7(16) . . . . ?
Ru11 N13 C106 C105 0.1(15) . . . . ?
Ru11 N13 C106 C107 -180.0(7) . . . . ?
Ru11 N13 C109 C108 179.2(7) . . . . ?
Ru11 N13 C109 C110 1.2(14) . . . . ?
Ru11 N14 C118 C110 -5.2(13) . . . . ?
Ru11 N14 C118 C119 173.3(7) . . . . ?
Ru11 N14 C121 C120 -175.4(7) . . . . ?
Ru11 N14 C121 C122 7.8(13) . . . . ?
Ru11 N15 C123 C122 -0.7(14) . . . . ?
Ru11 N15 C123 C124 179.7(7) . . . . ?
Ru11 N15 C126 C125 -179.2(8) . . . . ?
Ru11 N15 C126 C127 0.2(16) . . . . ?
Ru21 N21 C23 C22 -179.5(15) . . . . ?
Ru21 N21 C24 C25 176.0(10) . . . . ?
Ru21 N22 C201 C202 -177.8(12) . . . . ?
Ru21 N22 C201 C227 4(2) . . . . ?
Ru21 N22 C204 C203 179.1(11) . . . . ?
Ru21 N22 C204 C205 -2(3) . . . . ?
Ru21 N23 C206 C205 -3(2) . . . . ?
Ru21 N23 C206 C207 179.4(9) . . . . ?
Ru21 N23 C209 C208 -178.6(8) . . . . ?
Ru21 N23 C209 C210 -0.3(18) . . . . ?
Ru21 N24 C218 C210 6.4(18) . . . . ?
Ru21 N24 C218 C219 -178.7(8) . . . . ?
Ru21 N24 C221 C220 178.9(9) . . . . ?
Ru21 N24 C221 C222 -2.6(19) . . . . ?
Ru21 N25 C223 C222 -1(3) . . . . ?
Ru21 N25 C223 C224 -177.9(13) . . . . ?
Ru21 N25 C226 C225 177.2(12) . . . . ?
Ru21 N25 C226 C227 3(3) . . . . ?
Ru31 N31 C33 C32 -178.9(10) . . . . ?
Ru31 N31 C34 C35 177.5(10) . . . . ?
Ru31 N32 C301 C302 -175.3(9) . . . . ?
Ru31 N32 C301 C327 5.7(19) . . . . ?
Ru31 N32 C304 C303 175.3(9) . . . . ?
Ru31 N32 C304 C305 -1(2) . . . . ?
Ru31 N33 C306 C305 -1.8(18) . . . . ?
Ru31 N33 C306 C307 178.2(8) . . . . ?
Ru31 N33 C309 C308 -178.8(8) . . . . ?
Ru31 N33 C309 C310 -0.5(16) . . . . ?
Ru31 N34 C318 C310 2.2(16) . . . . ?
Ru31 N34 C318 C319 -178.6(7) . . . . ?
Ru31 N34 C321 C320 179.1(8) . . . . ?
Ru31 N34 C321 C322 0.9(17) . . . . ?
Ru31 N35 C323 C322 -2.0(19) . . . . ?
Ru31 N35 C323 C324 -179.9(8) . . . . ?
Ru31 N35 C326 C325 -179.7(9) . . . . ?
Ru31 N35 C326 C327 -6.4(19) . . . . ?
Mo1 O11 C20 O12 18(2) . . . . ?
Mo1 O11 C20 C16 -159.0(8) . . . . ?
Mo2 O21 C27 O22 9(2) . . . . ?
Mo2 O21 C27 C26 -172.6(8) . . . . ?
Mo3 O31 C37 O32 -21.4(18) . . . . ?
Mo3 O31 C37 C36 155.8(8) . . . . ?
N11 C14 C15 C16 3.8(19) . . . . ?
N12 C101 C102 C103 0.3(16) . . . . ?
N12 C101 C127 C126 -2(2) . . . . ?
N12 C101 C127 C128 179.7(13) . . . . ?
N12 C104 C105 C106 1.3(19) . . . . ?
N13 C106 C107 C108 0.2(13) . . . . ?
N13 C109 C110 C111 -176.3(9) . . . . ?
N13 C109 C110 C118 1.1(16) . . . . ?
N14 C118 C119 C120 2.3(12) . . . . ?
N14 C121 C122 C123 -4.3(16) . . . . ?
N15 C123 C124 C125 -1.2(13) . . . . ?
N15 C126 C127 C101 3(2) . . . . ?
N15 C126 C127 C128 -179.2(12) . . . . ?
N21 C24 C25 C26 5(2) . . . . ?
N22 C201 C202 C203 -1(2) . . . . ?
N22 C201 C227 C226 6(3) . . . . ?
N22 C201 C227 C228 177.8(16) . . . . ?
N22 C204 C205 C206 -1(3) . . . . ?
N23 C206 C207 C208 -0.3(17) . . . . ?
N23 C209 C210 C211 179.7(11) . . . . ?
N23 C209 C210 C218 -4(2) . . . . ?
N24 C218 C219 C220 0.1(15) . . . . ?
N24 C221 C222 C223 5(3) . . . . ?
N25 C223 C224 C225 -1(3) . . . . ?
N25 C226 C227 C201 -9(3) . . . . ?
N25 C226 C227 C228 178.9(18) . . . . ?
N31 C34 C35 C36 1(2) . . . . ?
N32 C301 C302 C303 0.9(17) . . . . ?
N32 C301 C327 C326 4(2) . . . . ?
N32 C301 C327 C328 -174.1(12) . . . . ?
N32 C304 C305 C306 1(2) . . . . ?
N33 C306 C307 C308 1.4(15) . . . . ?
N33 C309 C310 C311 176.3(10) . . . . ?
N33 C309 C310 C318 -8.1(19) . . . . ?
N34 C318 C319 C320 -1.5(14) . . . . ?
N34 C321 C322 C323 2(2) . . . . ?
N35 C323 C324 C325 0.0(16) . . . . ?
N35 C326 C327 C301 -3(2) . . . . ?
N35 C326 C327 C328 174.6(12) . . . . ?
C12 C16 C20 O11 30.4(16) . . . . ?
C12 C16 C20 O12 -146.6(12) . . . . ?
C13 N11 C14 C15 -1.7(17) . . . . ?
C13 C12 C16 C15 -0.1(16) . . . . ?
C13 C12 C16 C20 178.0(11) . . . . ?
C14 N11 C13 C12 -1.4(17) . . . . ?
C14 C15 C16 C12 -2.7(17) . . . . ?
C14 C15 C16 C20 179.2(11) . . . . ?
C15 C16 C20 O11 -151.6(11) . . . . ?
C15 C16 C20 O12 31.4(18) . . . . ?
C16 C12 C13 N11 2.3(18) . . . . ?
C22 C26 C27 O21 -156.9(15) . . . . ?
C22 C26 C27 O22 21(2) . . . . ?
C23 N21 C24 C25 -8(2) . . . . ?
C23 C22 C26 C25 -5(3) . . . . ?
C23 C22 C26 C27 177.5(17) . . . . ?
C24 N21 C23 C22 5(3) . . . . ?
C24 C25 C26 C22 1(2) . . . . ?
C24 C25 C26 C27 179.2(12) . . . . ?
C25 C26 C27 O21 25.4(19) . . . . ?
C25 C26 C27 O22 -156.2(15) . . . . ?
C26 C22 C23 N21 2(3) . . . . ?
C32 C36 C37 O31 -168.2(11) . . . . ?
C32 C36 C37 O32 9.2(18) . . . . ?
C33 N31 C34 C35 -1(2) . . . . ?
C33 C32 C36 C35 -2.8(19) . . . . ?
C33 C32 C36 C37 175.3(12) . . . . ?
C34 N31 C33 C32 0(2) . . . . ?
C34 C35 C36 C32 1.4(19) . . . . ?
C34 C35 C36 C37 -176.7(12) . . . . ?
C35 C36 C37 O31 9.8(17) . . . . ?
C35 C36 C37 O32 -172.8(12) . . . . ?
C36 C32 C33 N31 2(2) . . . . ?
C101 N12 C104 C103 -0.8(13) . . . . ?
C101 N12 C104 C105 -179.0(11) . . . . ?
C101 C102 C103 C104 -0.7(16) . . . . ?
C101 C127 C128 C129 107.0(19) . . . . ?
C101 C127 C128 C134 -69.9(19) . . . . ?
C102 C101 C127 C126 175.7(13) . . . . ?
C102 C101 C127 C128 -2(2) . . . . ?
C102 C103 C104 N12 1.0(15) . . . . ?
C102 C103 C104 C105 179.2(12) . . . . ?
C103 C104 C105 C106 -176.7(12) . . . . ?
C104 N12 C101 C102 0.3(13) . . . . ?
C104 N12 C101 C127 178.7(13) . . . . ?
C104 C105 C106 N13 -1.7(19) . . . . ?
C104 C105 C106 C107 178.4(11) . . . . ?
C105 C106 C107 C108 -179.9(11) . . . . ?
C106 N13 C109 C108 -1.9(11) . . . . ?
C106 N13 C109 C110 -179.9(10) . . . . ?
C106 C107 C108 C109 -1.3(13) . . . . ?
C107 C108 C109 N13 2.1(13) . . . . ?
C107 C108 C109 C110 -179.9(10) . . . . ?
C108 C109 C110 C111 6.0(15) . . . . ?
C108 C109 C110 C118 -176.6(10) . . . . ?
C109 N13 C106 C105 -178.8(10) . . . . ?
C109 N13 C106 C107 1.1(11) . . . . ?
C109 C110 C111 C112 -121.6(12) . . . . ?
C109 C110 C111 C117 58.9(14) . . . . ?
C109 C110 C118 N14 1.0(15) . . . . ?
C109 C110 C118 C119 -177.3(10) . . . . ?
C110 C111 C112 C113 179.9(11) . . . . ?
C110 C111 C117 C116 -178.2(11) . . . . ?
C110 C118 C119 C120 -179.2(10) . . . . ?
C111 C110 C118 N14 178.4(9) . . . . ?
C111 C110 C118 C119 0.1(15) . . . . ?
C111 C112 C113 C114 -1.2(18) . . . . ?
C112 C111 C117 C116 2.2(17) . . . . ?
C112 C113 C114 C115 -177.8(12) . . . . ?
C112 C113 C114 C116 1.4(18) . . . . ?
C113 C114 C116 C117 0.2(18) . . . . ?
C114 C116 C117 C111 -2.1(18) . . . . ?
C115 C114 C116 C117 179.4(12) . . . . ?
C117 C111 C112 C113 -0.6(16) . . . . ?
C118 N14 C121 C120 -1.1(10) . . . . ?
C118 N14 C121 C122 -178.0(9) . . . . ?
C118 C110 C111 C112 60.8(14) . . . . ?
C118 C110 C111 C117 -118.7(11) . . . . ?
C118 C119 C120 C121 -2.9(12) . . . . ?
C119 C120 C121 N14 2.5(12) . . . . ?
C119 C120 C121 C122 179.4(10) . . . . ?
C120 C121 C122 C123 179.3(10) . . . . ?
C121 N14 C118 C110 -179.3(9) . . . . ?
C121 N14 C118 C119 -0.7(10) . . . . ?
C121 C122 C123 N15 0.5(17) . . . . ?
C121 C122 C123 C124 179.9(10) . . . . ?
C122 C123 C124 C125 179.3(11) . . . . ?
C123 N15 C126 C125 -0.6(12) . . . . ?
C123 N15 C126 C127 178.8(11) . . . . ?
C123 C124 C125 C126 0.8(15) . . . . ?
C124 C125 C126 N15 -0.1(15) . . . . ?
C124 C125 C126 C127 -179.5(13) . . . . ?
C125 C126 C127 C101 -178.0(14) . . . . ?
C125 C126 C127 C128 0(2) . . . . ?
C126 N15 C123 C122 -179.4(10) . . . . ?
C126 N15 C123 C124 1.1(11) . . . . ?
C126 C127 C128 C129 -71(2) . . . . ?
C126 C127 C128 C134 111.9(16) . . . . ?
C127 C101 C102 C103 -178.1(14) . . . . ?
C127 C128 C129 C130 -176.4(18) . . . . ?
C127 C128 C134 C133 177.7(14) . . . . ?
C128 C129 C130 C131 0(4) . . . . ?
C129 C128 C134 C133 1(2) . . . . ?
C129 C130 C131 C132 179.1(19) . . . . ?
C129 C130 C131 C133 -3(4) . . . . ?
C130 C131 C133 C134 4(4) . . . . ?
C131 C133 C134 C128 -3(3) . . . . ?
C132 C131 C133 C134 -177.8(17) . . . . ?
C134 C128 C129 C130 1(3) . . . . ?
C201 N22 C204 C203 1.5(19) . . . . ?
C201 N22 C204 C205 -179.3(16) . . . . ?
C201 C202 C203 C204 2(2) . . . . ?
C201 C227 C228 C229 -122(3) . . . . ?
C201 C227 C228 C234 78(3) . . . . ?
C202 C201 C227 C226 -173(2) . . . . ?
C202 C201 C227 C228 0(3) . . . . ?
C202 C203 C204 N22 -2(2) . . . . ?
C202 C203 C204 C205 178.4(18) . . . . ?
C203 C204 C205 C206 178.1(17) . . . . ?
C204 N22 C201 C202 -0.2(19) . . . . ?
C204 N22 C201 C227 -178.7(17) . . . . ?
C204 C205 C206 N23 4(3) . . . . ?
C204 C205 C206 C207 -179.4(16) . . . . ?
C205 C206 C207 C208 -177.7(16) . . . . ?
C206 N23 C209 C208 1.6(14) . . . . ?
C206 N23 C209 C210 179.9(12) . . . . ?
C206 C207 C208 C209 1.2(16) . . . . ?
C207 C208 C209 N23 -1.8(15) . . . . ?
C207 C208 C209 C210 180.0(13) . . . . ?
C208 C209 C210 C211 -2.3(19) . . . . ?
C208 C209 C210 C218 173.6(13) . . . . ?
C209 N23 C206 C205 176.7(14) . . . . ?
C209 N23 C206 C207 -0.8(15) . . . . ?
C209 C210 C211 C212 68.9(16) . . . . ?
C209 C210 C211 C217 -116.4(14) . . . . ?
C209 C210 C218 N24 1(2) . . . . ?
C209 C210 C218 C219 -172.8(12) . . . . ?
C210 C211 C212 C213 172.1(12) . . . . ?
C210 C211 C217 C216 -172.9(12) . . . . ?
C210 C218 C219 C220 174.9(13) . . . . ?
C211 C210 C218 N24 177.3(11) . . . . ?
C211 C210 C218 C219 3.2(18) . . . . ?
C211 C212 C213 C214 1(2) . . . . ?
C212 C211 C217 C216 1.9(19) . . . . ?
C212 C213 C214 C215 -178.0(14) . . . . ?
C212 C213 C214 C216 2(2) . . . . ?
C213 C214 C216 C217 -3(2) . . . . ?
C214 C216 C217 C211 1(2) . . . . ?
C215 C214 C216 C217 177.2(14) . . . . ?
C217 C211 C212 C213 -2.8(19) . . . . ?
C218 N24 C221 C220 0.6(15) . . . . ?
C218 N24 C221 C222 179.1(13) . . . . ?
C218 C210 C211 C212 -107.4(14) . . . . ?
C218 C210 C211 C217 67.2(16) . . . . ?
C218 C219 C220 C221 0.3(16) . . . . ?
C219 C220 C221 N24 -0.6(17) . . . . ?
C219 C220 C221 C222 -179.0(15) . . . . ?
C220 C221 C222 C223 -176.5(18) . . . . ?
C221 N24 C218 C210 -175.3(12) . . . . ?
C221 N24 C218 C219 -0.4(14) . . . . ?
C221 C222 C223 N25 -4(3) . . . . ?
C221 C222 C223 C224 173.5(18) . . . . ?
C222 C223 C224 C225 -179(2) . . . . ?
C223 N25 C226 C225 -4.6(19) . . . . ?
C223 N25 C226 C227 -179(2) . . . . ?
C223 C224 C225 C226 -2(3) . . . . ?
C224 C225 C226 N25 4(3) . . . . ?
C224 C225 C226 C227 178(2) . . . . ?
C225 C226 C227 C201 177.9(19) . . . . ?
C225 C226 C227 C228 6(3) . . . . ?
C226 N25 C223 C222 -178.8(19) . . . . ?
C226 N25 C223 C224 4(2) . . . . ?
C226 C227 C228 C229 51(4) . . . . ?
C226 C227 C228 C234 -109(3) . . . . ?
C227 C201 C202 C203 177.2(18) . . . . ?
C227 C228 C229 C230 -172(3) . . . . ?
C227 C228 C234 C233 180(3) . . . . ?
C228 C229 C230 C231 -22(5) . . . . ?
C229 C228 C234 C233 18(5) . . . . ?
C229 C230 C231 C232 -179(3) . . . . ?
C229 C230 C231 C233 43(6) . . . . ?
C230 C231 C233 C234 -35(5) . . . . ?
C231 C233 C234 C228 5(5) . . . . ?
C232 C231 C233 C234 -171(3) . . . . ?
C234 C228 C229 C230 -10(4) . . . . ?
C301 N32 C304 C303 0.6(16) . . . . ?
C301 N32 C304 C305 -175.8(13) . . . . ?
C301 C302 C303 C304 -0.5(18) . . . . ?
C301 C327 C328 C329 -63(2) . . . . ?
C301 C327 C328 C334 118(2) . . . . ?
C302 C301 C327 C326 -175.0(14) . . . . ?
C302 C301 C327 C328 7(2) . . . . ?
C302 C303 C304 N32 -0.1(18) . . . . ?
C302 C303 C304 C305 176.4(14) . . . . ?
C303 C304 C305 C306 -175.1(14) . . . . ?
C304 N32 C301 C302 -0.9(16) . . . . ?
C304 N32 C301 C327 -180.0(13) . . . . ?
C304 C305 C306 N33 1(2) . . . . ?
C304 C305 C306 C307 -179.1(14) . . . . ?
C305 C306 C307 C308 -178.7(13) . . . . ?
C306 N33 C309 C308 0.3(13) . . . . ?
C306 N33 C309 C310 178.7(11) . . . . ?
C306 C307 C308 C309 -1.2(15) . . . . ?
C307 C308 C309 N33 0.5(14) . . . . ?
C307 C308 C309 C310 -177.7(12) . . . . ?
C308 C309 C310 C311 -5.7(18) . . . . ?
C308 C309 C310 C318 169.9(12) . . . . ?
C309 N33 C306 C305 179.0(12) . . . . ?
C309 N33 C306 C307 -1.0(14) . . . . ?
C309 C310 C311 C312 -69.1(15) . . . . ?
C309 C310 C311 C317 114.7(14) . . . . ?
C309 C310 C318 N34 7.3(19) . . . . ?
C309 C310 C318 C319 -171.8(12) . . . . ?
C310 C311 C312 C313 -177.4(12) . . . . ?
C310 C311 C317 C316 176.3(12) . . . . ?
C310 C318 C319 C320 177.7(12) . . . . ?
C311 C310 C318 N34 -177.2(10) . . . . ?
C311 C310 C318 C319 3.8(17) . . . . ?
C311 C312 C313 C314 1(2) . . . . ?
C312 C311 C317 C316 0.0(19) . . . . ?
C312 C313 C314 C315 177.5(13) . . . . ?
C312 C313 C314 C316 1(2) . . . . ?
C313 C314 C316 C317 -2(2) . . . . ?
C314 C316 C317 C311 2(2) . . . . ?
C315 C314 C316 C317 -178.6(12) . . . . ?
C317 C311 C312 C313 -1(2) . . . . ?
C318 N34 C321 C320 -1.0(13) . . . . ?
C318 N34 C321 C322 -179.1(11) . . . . ?
C318 C310 C311 C312 114.9(13) . . . . ?
C318 C310 C311 C317 -61.3(16) . . . . ?
C318 C319 C320 C321 0.9(14) . . . . ?
C319 C320 C321 N34 0.0(14) . . . . ?
C319 C320 C321 C322 178.2(12) . . . . ?
C320 C321 C322 C323 -175.6(12) . . . . ?
C321 N34 C318 C310 -177.8(11) . . . . ?
C321 N34 C318 C319 1.4(12) . . . . ?
C321 C322 C323 N35 -2(2) . . . . ?
C321 C322 C323 C324 175.9(12) . . . . ?
C322 C323 C324 C325 -178.0(13) . . . . ?
C323 N35 C326 C325 1.1(15) . . . . ?
C323 N35 C326 C327 174.5(13) . . . . ?
C323 C324 C325 C326 0.7(17) . . . . ?
C324 C325 C326 N35 -1.2(17) . . . . ?
C324 C325 C326 C327 -174.4(14) . . . . ?
C325 C326 C327 C301 168.7(14) . . . . ?
C325 C326 C327 C328 -13(2) . . . . ?
C326 N35 C323 C322 177.1(12) . . . . ?
C326 N35 C323 C324 -0.7(15) . . . . ?
C326 C327 C328 C329 119(2) . . . . ?
C326 C327 C328 C334 -61(2) . . . . ?
C327 C301 C302 C303 179.9(15) . . . . ?
C327 C328 C329 C330 -180(2) . . . . ?
C327 C328 C334 C333 176(2) . . . . ?
C328 C329 C330 C331 2(3) . . . . ?
C329 C328 C334 C333 -3(4) . . . . ?
C329 C330 C331 C332 178(2) . . . . ?
C329 C330 C331 C333 -1(4) . . . . ?
C330 C331 C333 C334 -2(4) . . . . ?
C331 C333 C334 C328 4(4) . . . . ?
C332 C331 C333 C334 179(2) . . . . ?
C334 C328 C329 C330 0(3) . . . . ?
Ru41 N41 C401 C402 -175.8(9) . . . . ?
Ru41 N41 C401 C427 2.2(19) . . . . ?
Ru41 N41 C404 C403 174.7(9) . . . . ?
Ru41 N41 C404 C405 -5(2) . . . . ?
Ru41 N42 C406 C405 6.8(19) . . . . ?
Ru41 N42 C406 C407 -176.1(9) . . . . ?
Ru41 N42 C409 C408 177.2(9) . . . . ?
Ru41 N42 C409 C410 -3.6(18) . . . . ?
Ru41 N43 C418 C410 0.3(17) . . . . ?
Ru41 N43 C418 C419 177.7(7) . . . . ?
Ru41 N43 C421 C420 -178.7(7) . . . . ?
Ru41 N43 C421 C422 -2.8(16) . . . . ?
Ru41 N44 C423 C422 0.2(16) . . . . ?
Ru41 N44 C423 C424 178.2(7) . . . . ?
Ru41 N44 C426 C425 -177.4(8) . . . . ?
Ru41 N44 C426 C427 3.8(17) . . . . ?
N41 C401 C402 C403 0.2(16) . . . . ?
N41 C401 C427 C426 -3(2) . . . . ?
N41 C401 C427 C428 176.9(12) . . . . ?
N41 C404 C405 C406 -3(3) . . . . ?
N42 C406 C407 C408 -0.7(17) . . . . ?
N42 C409 C410 C411 -177.3(11) . . . . ?
N42 C409 C410 C418 4(2) . . . . ?
N43 C418 C419 C420 2.6(13) . . . . ?
N43 C421 C422 C423 -4.7(18) . . . . ?
N44 C423 C424 C425 -1.3(13) . . . . ?
N44 C426 C427 C401 0(2) . . . . ?
N44 C426 C427 C428 180.0(11) . . . . ?
C401 N41 C404 C403 -2.9(15) . . . . ?
C401 N41 C404 C405 177.6(14) . . . . ?
C401 C402 C403 C404 -1.9(17) . . . . ?
C401 C427 C428 C429 107.8(17) . . . . ?
C401 C427 C428 C434 -64(2) . . . . ?
C402 C401 C427 C426 174.9(13) . . . . ?
C402 C401 C427 C428 -6(2) . . . . ?
C402 C403 C404 N41 3.0(17) . . . . ?
C402 C403 C404 C405 -177.5(14) . . . . ?
C403 C404 C405 C406 177.9(14) . . . . ?
C404 N41 C401 C402 1.7(14) . . . . ?
C404 N41 C401 C427 179.7(13) . . . . ?
C404 C405 C406 N42 2(2) . . . . ?
C404 C405 C406 C407 -175.1(15) . . . . ?
C405 C406 C407 C408 176.4(14) . . . . ?
C406 N42 C409 C408 2.4(14) . . . . ?
C406 N42 C409 C410 -178.4(12) . . . . ?
C406 C407 C408 C409 2.2(17) . . . . ?
C407 C408 C409 N42 -2.9(16) . . . . ?
C407 C408 C409 C410 177.9(13) . . . . ?
C408 C409 C410 C411 1.8(19) . . . . ?
C408 C409 C410 C418 -176.7(13) . . . . ?
C409 N42 C406 C405 -178.2(13) . . . . ?
C409 N42 C406 C407 -1.1(15) . . . . ?
C409 C410 C411 C412 64.2(16) . . . . ?
C409 C410 C411 C417 -116.4(13) . . . . ?
C409 C410 C418 N43 -2(2) . . . . ?
C409 C410 C418 C419 -179.4(12) . . . . ?
C410 C411 C412 C413 179.1(12) . . . . ?
C410 C411 C417 C416 -179.7(11) . . . . ?
C410 C418 C419 C420 180.0(11) . . . . ?
C411 C410 C418 N43 179.1(11) . . . . ?
C411 C410 C418 C419 2.1(18) . . . . ?
C411 C412 C413 C414 0(2) . . . . ?
C412 C411 C417 C416 -0.3(18) . . . . ?
C412 C413 C414 C415 -177.6(12) . . . . ?
C412 C413 C414 C416 2(2) . . . . ?
C413 C414 C416 C417 -2(2) . . . . ?
C414 C416 C417 C411 2(2) . . . . ?
C415 C414 C416 C417 176.9(13) . . . . ?
C417 C411 C412 C413 -0.4(18) . . . . ?
C418 N43 C421 C420 1.4(12) . . . . ?
C418 N43 C421 C422 177.4(11) . . . . ?
C418 C410 C411 C412 -117.2(13) . . . . ?
C418 C410 C411 C417 62.2(16) . . . . ?
C418 C419 C420 C421 -1.6(13) . . . . ?
C419 C420 C421 N43 0.2(12) . . . . ?
C419 C420 C421 C422 -175.9(11) . . . . ?
C420 C421 C422 C423 170.6(10) . . . . ?
C421 N43 C418 C410 -179.9(11) . . . . ?
C421 N43 C418 C419 -2.5(12) . . . . ?
C421 C422 C423 N44 6.2(18) . . . . ?
C421 C422 C423 C424 -171.5(11) . . . . ?
C422 C423 C424 C425 176.7(11) . . . . ?
C423 N44 C426 C425 -0.5(13) . . . . ?
C423 N44 C426 C427 -179.3(11) . . . . ?
C423 C424 C425 C426 1.0(14) . . . . ?
C424 C425 C426 N44 -0.4(15) . . . . ?
C424 C425 C426 C427 178.4(12) . . . . ?
C425 C426 C427 C401 -179.0(13) . . . . ?
C425 C426 C427 C428 1.4(18) . . . . ?
C426 N44 C423 C422 -176.9(10) . . . . ?
C426 N44 C423 C424 1.1(12) . . . . ?
C426 C427 C428 C429 -72.5(18) . . . . ?
C426 C427 C428 C434 115.6(17) . . . . ?
C427 C401 C402 C403 -177.7(14) . . . . ?
C427 C428 C429 C430 177.2(13) . . . . ?
C427 C428 C434 C433 -176.5(17) . . . . ?
C428 C429 C430 C431 -3(2) . . . . ?
C429 C428 C434 C433 11(3) . . . . ?
C429 C430 C431 C432 179.1(15) . . . . ?
C429 C430 C431 C433 14(3) . . . . ?
C430 C431 C433 C434 -14(3) . . . . ?
C431 C433 C434 C428 1(3) . . . . ?
C432 C431 C433 C434 -178.0(19) . . . . ?
C434 C428 C429 C430 -11(2) . . . . ?
N51 C51 C52 C53 175(3) . . . . ?
N51 C71 C72 C73 -176(2) . . . . ?
N51 C81 C82 C83 -174(3) . . . . ?
C51 N51 C71 C72 -167(2) . . . . ?
C51 N51 C81 C82 89(3) . . . . ?
C51 N51 C61 C62 48(4) . . . . ?
C51 C52 C53 C54 177(3) . . . . ?
C71 N51 C51 C52 -40(3) . . . . ?
C71 N51 C81 C82 -35(5) . . . . ?
C71 N51 C61 C62 166(3) . . . . ?
C81 N51 C51 C52 -178(3) . . . . ?
C81 N51 C71 C72 -49(4) . . . . ?
C81 N51 C61 C62 -53(4) . . . . ?
C61 N51 C51 C52 71(3) . . . . ?
C61 N51 C71 C72 79(3) . . . . ?
C61 N51 C81 C82 -161(3) . . . . ?
C61 C62 C63 C64 -52(5) . . . . ?
C63 C62 C61 N51 172(3) . . . . ?
C84 C83 C82 C81 -87(4) . . . . ?
C74 C73 C72 C71 -171(3) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.500 2161.1 653.3 '1 C3D6O'
2 0.138 0.214 0.833 34.7 0.0 ?
3 0.862 0.786 0.167 34.7 0.0 ?
